4-Chloro-3-nitrobenzonitrile

Names

[ CAS No. ]:
939-80-0

[ Name ]:
4-Chloro-3-nitrobenzonitrile

[Synonym ]:
4-Chloro-3-nitrobenzonitrile
EINECS 213-364-2
MFCD00016987
Benzonitrile, 4-chloro-3-nitro-

Chemical & Physical Properties

[ Density]:
1.5±0.1 g/cm3

[ Boiling Point ]:
284.8±25.0 °C at 760 mmHg

[ Melting Point ]:
98-100 °C(lit.)

[ Molecular Formula ]:
C₇H₃ClN₂O₂

[ Molecular Weight ]:
182.564

[ Flash Point ]:
126.0±23.2 °C

[ Exact Mass ]:
181.988312

[ PSA ]:
69.61000

[ LogP ]:
1.50

[ Vapour Pressure ]:
0.0±0.6 mmHg at 25°C

[ Index of Refraction ]:
1.599

MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: DI3050000

CHEMICAL NAME :: Benzonitrile, 4-chloro-3-nitro-

CAS REGISTRY NUMBER :: 939-80-0

BEILSTEIN REFERENCE NO. :: 1639111

LAST UPDATED :: 199612

DATA ITEMS CITED :: 1

MOLECULAR FORMULA :: C7-H3-Cl-N2-O2

MOLECULAR WEIGHT :: 182.57

WISWESSER LINE NOTATION :: WNR BG ECN

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 :: 2050 mg/kg

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

REFERENCE :: 85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,909,1986

Safety Information

[ Symbol ]:

GHS07

[ Signal Word ]:
Warning

[ Hazard Statements ]:
H315-H319-H335

[ Precautionary Statements ]:
P261-P305 + P351 + P338

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

[ Hazard Codes ]:
Xi: Irritant;

[ Risk Phrases ]:
R36/37/38

[ Safety Phrases ]:
S26-S36

[ RIDADR ]:
NONH for all modes of transport

[ WGK Germany ]:
2

[ RTECS ]:
DI3050000

[ HS Code ]:
2926909090

Synthetic Route

Click to get detail synthetic route

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

Novel radiotracers for imaging the serotonin transporter by positron emission tomography: synthesis, radiosynthesis, and in vitro and ex vivo evaluation of (11)C-labeled 2-(phenylthio)araalkylamines.

J. Med. Chem. 43(16) , 3103-10, (2000)

A series of four 2-(phenylthio)araalkylamines have been radiolabeled with (11)C and evaluated as potential radiotracers for imaging the serotonin transporter (SERT) by positron emission tomography (PE...

Structure-activity relationships of alkyl- and alkoxy-substituted 1,4-dihydroquinoxaline-2,3-diones: potent and systemically active antagonists for the glycine site of the NMDA receptor.

J. Med. Chem. 40(5) , 730-8, (1997)

We report on a series of alkyl- and alkoxy-substituted 1,4-dihydroquinoxaline-2,3-diones (QXs), prepared as a continuation of our structure-activity relationship (SAR) study of QXs as antagonists for ...

Vibrational analysis of 4-chloro-3-nitrobenzonitrile by quantum chemical calculations.

Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 107 , 248-55, (2013)

In the present study, the experimental and theoretical harmonic and anharmonic vibrational frequencies of 4-chloro-3-nitrobenzonitrile were investigated. The experimental FT-IR (400-4000 cm(-1)) and μ...

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