o-Tolunitrile

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Names

[ CAS No. ]:
529-19-1

[ Name ]:
o-Tolunitrile

[Synonym ]:
o-Tolunitrile
O-CYANO TOLUENE
o-Toluonitrile
2-Methylbenzonitrile
o-Cyanotoluene
2-tolylnitrile
o-Tolylnitrile
CNT
o-Toluic nitrile
o-toluenenitrile
1-Methyl-2-cyanobenzene
Benzonitrile, 2-methyl-
O-TOLYL CYANIDE
2-TOLUNITRILE
2-Cyanotoluene
UNII-3048F2A3KT
Benzonitrile, 2-methyl
o-methylbenzonitrile
EINECS 208-451-7
MFCD00001792
methylbenzonitrile
2-methylbenzenecarbonitrile
Letrozole Impurity 7

Chemical & Physical Properties

[ Density]:
1.0±0.1 g/cm3

[ Boiling Point ]:
206.0±9.0 °C at 760 mmHg

[ Melting Point ]:
-13 °C

[ Molecular Formula ]:
C₈H₇N

[ Molecular Weight ]:
117.148

[ Flash Point ]:
78.0±11.2 °C

[ Exact Mass ]:
117.057846

[ PSA ]:
23.79000

[ LogP ]:
2.12

[ Vapour Pressure ]:
0.2±0.4 mmHg at 25°C

[ Index of Refraction ]:
1.531

[ Water Solubility ]:
<0.1 g/100 mL at 17 ºC

MSDS

Click to get detail MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: XV0600000

CHEMICAL NAME :: o-Tolunitrile

CAS REGISTRY NUMBER :: 529-19-1

LAST UPDATED :: 199707

DATA ITEMS CITED :: 5

MOLECULAR FORMULA :: C8-H7-N

MOLECULAR WEIGHT :: 117.16

WISWESSER LINE NOTATION :: NCR B1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

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

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 3200 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 :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 700 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 :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: 618 mg/kg

TOXIC EFFECTS :: Peripheral Nerve and Sensation - spastic paralysis with or without sensory change Behavioral - convulsions or effect on seizure threshold

REFERENCE :: AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 5,161,1899

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Subcutaneous

SPECIES OBSERVED :: Amphibian - frog

DOSE/DURATION :: 800 mg/kg

TOXIC EFFECTS :: Peripheral Nerve and Sensation - spastic paralysis with or without sensory change Behavioral - tremor Lungs, Thorax, or Respiration - dyspnea

REFERENCE :: AIPTAK Archives Internationales de Pharmacodynamie et de Therapie. (Heymans Institute of Pharmacology, De Pintelaan 185, B-9000 Ghent, Belgium) V.4- 1898- Volume(issue)/page/year: 5,161,1899

Safety Information

[ Symbol ]:

GHS07

[ Signal Word ]:
Warning

[ Hazard Statements ]:
H315-H412

[ Precautionary Statements ]:
P273

[ Personal Protective Equipment ]:
Eyeshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter

[ Hazard Codes ]:
Xi:Irritant;

[ Risk Phrases ]:
R38;R52/53

[ Safety Phrases ]:
S61-S37

[ RIDADR ]:
3276

[ WGK Germany ]:
2

[ RTECS ]:
XV0600000

[ Packaging Group ]:
I; II

[ Hazard Class ]:
6.1

[ HS Code ]:
29269095

Synthetic Route

Click to get detail synthetic route

Precursor & DownStream

Precursor

o-Xylylamine
2-Bromotoluene
N,N-Dimethylformamide
2,N-Dimethyl-N-methoxybenzamide
2-Methylbenzamide
Ethyl 2-methylbenzoate
Benzamide,N,N,2-trimethyl-
o-xylene
2-Methylbenzaldehyde
2-Chlorobenzonitrile

DownStream

N-t-butyl-2-methylbenzamide
2-(Trifluoromethyl)benzonitrile
2-Methylbenzamide
2-Methylbenzoic acid
Methyl o-methylbenzoate
Diphenyl(o-tolyl)phosphine
2-Methoxy-6-methylbenzonitrile
2-Cyanobenzoic acid
Phthalic acid
2-(Trifluoromethyl)benzamide

Customs

[ HS Code ]: 2926909090

[ Summary ]:
HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

Articles

Electronic spectra of 2- and 3-tolunitrile in the gas phase. I. A study of methyl group internal rotation via rovibronically resolved spectroscopy.

J. Chem. Phys. 144 , 44303, (2016)

Rotationally resolved fluorescence excitation spectra of the origin bands in the S1 ← S0 transition of 2-tolunitrile (2TN) and 3-tolunitrile (3TN) have been recorded in the collision-free environment ...