Isophthalonitrile

Names

[ CAS No. ]:
626-17-5

[ Name ]:
Isophthalonitrile

[Synonym ]:
1,3-Benzenedicarbonitrile
EINECS 210-933-7
m-Dicyanobenzene
1,3-Dicyanobenzene
MFCD00001795
Isophthalonitrile
benzene-1,3-dicarbonitrile

Chemical & Physical Properties

[ Density]:
1.2±0.1 g/cm3

[ Boiling Point ]:
239.0±13.0 °C at 760 mmHg

[ Melting Point ]:
163-165 °C(lit.)

[ Molecular Formula ]:
C₈H₄N₂

[ Molecular Weight ]:
128.131

[ Flash Point ]:
106.4±13.7 °C

[ Exact Mass ]:
128.037445

[ PSA ]:
47.58000

[ LogP ]:
0.82

[ Vapour Pressure ]:
0.0±0.5 mmHg at 25°C

[ Index of Refraction ]:
1.566

[ Storage condition ]:
2-8°C

[ Water Solubility ]:
0.7 g/L (20 ºC)

MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: CZ1900000

CHEMICAL NAME :: 1,3-Benzenedicarbonitrile

CAS REGISTRY NUMBER :: 626-17-5

LAST UPDATED :: 199712

DATA ITEMS CITED :: 33

MOLECULAR FORMULA :: C8-H4-N2

MOLECULAR WEIGHT :: 128.14

WISWESSER LINE NOTATION :: NCR CCN

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: Standard Draize test

ROUTE OF EXPOSURE :: Administration into the eye

SPECIES OBSERVED :: Rodent - rabbit

REFERENCE :: 85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,905,1986 ** ACUTE TOXICITY DATA **

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 860 mg/kg

TOXIC EFFECTS :: Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - dyspnea Nutritional and Gross Metabolic - body temperature decrease

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0533488

TYPE OF TEST :: LC50 - Lethal concentration, 50 percent kill

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: >8970 mg/m3/1H

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0533488

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: >5 gm/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0533488

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 520 mg/kg

TOXIC EFFECTS :: Sense Organs and Special Senses (Eye) - ptosis Behavioral - muscle weakness Lungs, Thorax, or Respiration - acute pulmonary edema

REFERENCE :: APFRAD Annales Pharmaceutiques Francaises. (SPPIF, B.P.22, F-41353 Vineuil, France) V.1- 1943- Volume(issue)/page/year: 48,23,1990

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Unreported

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 1708 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 39(11),17,1974

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 178 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 21,906,1978

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 450 mg/kg

TOXIC EFFECTS :: Behavioral - convulsions or effect on seizure threshold

REFERENCE :: ZAARAM Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. (Darmstadt, Fed. Rep. Ger.) V.1-25, 1951-75. Volume(issue)/page/year: 19,225,1969

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Unreported

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 548 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 39(11),17,1974

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Mammal - cat

DOSE/DURATION :: 500 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: ZAARAM Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. (Darmstadt, Fed. Rep. Ger.) V.1-25, 1951-75. Volume(issue)/page/year: 19,225,1969

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: 250 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: ZAARAM Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. (Darmstadt, Fed. Rep. Ger.) V.1-25, 1951-75. Volume(issue)/page/year: 19,225,1969

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: >2 gm/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0533488

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Unreported

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: 350 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 39(11),17,1974

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Unreported

SPECIES OBSERVED :: Rodent - guinea pig

DOSE/DURATION :: 370 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 39(11),17,1974 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 5250 mg/kg/1W-I

TOXIC EFFECTS :: Behavioral - food intake (animal) Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0533488

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 4050 mg/kg/30D-I

TOXIC EFFECTS :: Behavioral - food intake (animal) Liver - changes in liver weight Nutritional and Gross Metabolic - weight loss or decreased weight gain

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0533488

TYPE OF TEST :: TCLo - Lowest published toxic concentration

ROUTE OF EXPOSURE :: Inhalation

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 1250 mg/m3/6H/2W-I

TOXIC EFFECTS :: Gastrointestinal - hypermotility, diarrhea Skin and Appendages - hair Nutritional and Gross Metabolic - weight loss or decreased weight gain

REFERENCE :: NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0533488

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: 4550 mg/kg/26W-I

REFERENCE :: GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 39(11),17,1974 *** REVIEWS *** ACGIH TLV-TWA 5 mg/m3 DTLVS* The Threshold Limit Values (TLVs) and Biological Exposure Indices (BEIs) booklet issues by American Conference of Governmental Industrial Hygienists (ACGIH), Cincinnati, OH, 1996 Volume(issue)/page/year: TLV/BEI,1997 *** OCCUPATIONAL EXPOSURE LIMITS *** OEL-AUSTRALIA:TWA 5 mg/m3 JAN 1993 OEL-BELGIUM:TWA 5 mg/m3 JAN 1993 OEL-DENMARK:TWA 5 mg/m3 JAN 1993 OEL-FINLAND:TWA 5 mg/m3;STEL 20 mg/m3;Skin JAN 1993 OEL-FRANCE:TWA 5 mg/m3 JAN 1993 OEL-THE NETHERLANDS:TWA 5 mg/m3 JAN 1993 OEL-SWITZERLAND:TWA 5 mg/m3 JAN 1993 OEL IN BULGARIA, COLOMBIA, JORDAN, KOREA check ACGIH TLV OEL IN NEW ZEALAND, SINGAPORE, VIETNAM check ACGIH TLV *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH RECOMMENDED EXPOSURE LEVEL (REL) : NIOSH REL TO m-PHTHALODINITRILE-air:10H TWA 5 mg/m3 REFERENCE : NIOSH* National Institute for Occupational Safety and Health, U.S. Dept. of Health, Education, and Welfare, Reports and Memoranda. Volume(issue)/page/year: DHHS #92-100,1992 NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X3037 No. of Facilities: 4 (estimated) No. of Industries: 1 No. of Occupations: 5 No. of Employees: 208 (estimated) No. of Female Employees: 44 (estimated)

Safety Information

[ Symbol ]:

GHS07

[ Signal Word ]:
Warning

[ Hazard Statements ]:
H302 + H332

[ Personal Protective Equipment ]:
dust mask type N95 (US);Eyeshields;Faceshields;Gloves

[ Hazard Codes ]:
Xn:Harmful;

[ Risk Phrases ]:
R20/22

[ Safety Phrases ]:
S22-S24/25

[ RIDADR ]:
2811

[ WGK Germany ]:
1

[ RTECS ]:
CZ1900000

[ Packaging Group ]:
III

[ Hazard Class ]:
6.1(b)

[ HS Code ]:
29269020

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

m-Xylylenediamine
m-Xylene
3-Bromobenzonitrile
N,N-Dimethylformamide
1,3-Benzenedicarboxamide
3-Cyanobenzaldehyde
Isophthalaldehyde
3-cyanobenzaldehyde oxime
m-Xylylene dichloride
1,3-Bis(bromomethyl)benzene

DownStream

9,10-Dihydrophenanthrene
4-ethylbenzene-1,3-dicarbonitrile
N,N-diethyl-9-amino-9,10-dihydrophenanthrene
1,3-Bis(4,5-dihydro-2-oxazolyl)benzene
perfluorocyclohexane
1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carbonitrile
cis-decafluorocyclohexane-1,3-dicarbonitrile
3,5-dicyanofluorobenzene
triethylsilylformonitrile
Benzonitrile

Customs

[ HS Code ]: 2926902001

[ Summary ]:
HS: 2926902001. isophthalonitrile. VAT:17.0%. tax rebate rate:9.0%. supervision conditions:None. MFN tarrif:6.5%. general tariff:30.0%

Articles

Modular synthesis of oxazolines and their derivatives.

J. Comb. Chem. 11(2) , 220-7, (2009)

A class of modular oxazolines and their derivatives 1-5 were synthesized with moderate to excellent yields using a simple one-pot method; 4 x 3 bis-oxazolines were obtained, as expected, from each of ...

A SIMPLE LARGE SCALE SYNTHESIS OF 1, 3-BIS-(4, 4-DIMETHYL-2-OXAZOLINYL) BENZENE 1*. Button KM, et al.

Synth. Commun. 32(3) , 363-368, (2002)

Isophthalonitrile
5-Aminoisophthalonitrile
2-Amino-isophthalonitrile
2-Amino-isophthalonitrile
4-amino-isophthalonitrile
5-formyl-isophthalonitrile
1-(2-Bromo-1-propoxyethyl)-3-chlorobenzene
1-Bromo-3-(2-bromo-1-propoxyethyl)benzene
1-(2-Bromo-1-propoxyethyl)-3-methoxybenzene
1-Bromo-4-(2-bromo-1-propoxyethyl)benzene
1-(Bromomethyl)-1-butoxy-4-methylcyclohexane
1-(Bromomethyl)-1-butoxycyclopentane
1-(Bromomethyl)-1-butoxycycloheptane
1-(2-Bromo-1-butoxyethyl)-3-methylbenzene
1-(2-Bromo-1-isopropoxyethyl)-4-methoxybenzene
1-[2-Bromo-1-(propan-2-yloxy)ethyl]-2-methylbenzene

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