Benzonitrile, 4-chloro-3-nitro- (HCID 13655)

Names & identifiers

Preferred name: Benzonitrile, 4-chloro-3-nitro-
IUPAC: 4-chloro-3-nitrobenzonitrile
English name: 4-Chloro-3-nitrobenzonitrile
Molecular formula: C7H3ClN2O2
Molecular weight: 182.56

Names & synonyms

4-Chloro-3-nitrobenzonitrile939-80-0BENZONITRILE, 4-CHLORO-3-NITRO-4-Chlor-3-nitrobenzonitrilBRN 16391114-Chlor-3-nitrobenzonitril [Czech]EINECS 213-364-2DTXSID50239868RefChem:566240DTXCID00162359213-364-23-Nitro-4-chlorobenzonitrile

Show more names

LABOTEST-BB LT001601474-chloro-3-nitro-benzonitril2-Nitro-4-cyanophenyl chlorideBenzonitrile,4-chloro-3-nitro-4-Cyano-2-nitro-1-chlorobenzene4-Chloro-3-nitrobenzonitrile,97%

4-Chloro-3-nitro-benzonitrileMFCD00016987CHEMBL541624-chloro-3-nitrobenzenecarbonitrile2-Chloro-5-cyanonitrobenzeneLN9NCA5P2MSCHEMBL64634-chloro-3-nitrobenzonitril

Database identifiers

CAS: 939-80-0
PubChem CID: 13655
DTXSID: DTXSID50239868
ChEMBL: CHEMBL54162
UNII: LN9NCA5P2M
EC Number: 213-364-2
Nikkaji: J42.013A

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 69.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 229

Physicochemical properties

Melting point: 98 · 98-100 °C (lit.)
Boiling point: 284.8 · 284.8±25.0 °C(Predicted)
Density: 1.6133 · 1.6133 (rough estimate)
refractive index: 1.5557 · 1.5557 (estimate)
storage temp.: Sealed in dry,Room Temperature
Water Solubility: Slightly soluble in water
form: powder to crystal
color: White to Light yellow to Green
BRN: 1639111 · 1639111
InChI: InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
InChIKey: XBLPHYSLHRGMNW-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(Cl)C([N+]([O-])=O)=C1
CAS DataBase Reference: 939 · 939-80-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-36-36/37
WGK Germany: 2 · 2
RTECS: 3050000 · DI3050000
HS Code: 29269090 · 29269090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory InformationStatus: Active Update: 12-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26415

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Regulatory information

Regulatory InformationStatus: Active Update: 12-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26415

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 2
rtecs: DI3050000
hs_code: 29269090
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36-36/37
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses4-Chloro-3-nitrobenzonitrile may be used in the synthesis of 3-nitro-4-thiocyanobenzonitryl.

General DescriptionFT-IR and μ-Raman spectra of 4-chloro-3-nitrobenzonitrile have been recorded in the range of 400-4000cm-1 and 100-4000cm-1, respectively. It has been prepred from the reaction of 4-chloro-3-nitrobenzamide and phosphorus oxychloride. Crystal structure of 4-chloro-3-nitrobenzonitrile has been reported. Molecules of 4-chloro-3-nitrobenzonitrile are linked by weak intermolecular C-H…O and C-H…N hydrogen bonds.