Basic information
- CAS
623-03-0- Standard SMILES
N#Cc1ccc(Cl)cc1- InChIKey
GJNGXPDXRVXSEH-UHFFFAOYSA-N- Molecular formula
- C7H4ClN
- Average molar mass
- 137.56 g/mol
- Monoisotopic mass
- 137.00322681
Overview
4-Chlorobenzonitrile is a nitrile and a member of benzenes.
Names & identifiers
- Preferred name
- 4-Chlorobenzonitrile
- IUPAC
- 4-chlorobenzonitrile
- English name
- 4-Chlorobenzonitrile
- Molecular formula
- C7H4ClN
- Molecular weight
- 137.57
Names & synonyms
4-CHLOROBENZONITRILE623-03-0p-ChlorobenzonitrileBenzonitrile, 4-chloro-p-CyanochlorobenzeneBenzonitrile, p-chloro-Nitril kyseliny p-chlorbenzoove1-chloro-4-cyanobenzenep-ChlorocyanobenzeneNSC 6111DTXSID80447031-cyano-4-chlorobenzene
Show more names
PCBNChlorobenzonitrileAKOS B004081p-ChlorbenzonitrilP-CHLORBENZONITRILEp-Chlorotolunitrile4-Chlorocyanobenzene4-chloro-benzonitril
UNII-4Z0HGP3A8ANSC-6111EINECS 210-765-44Z0HGP3A8ANitril kyseliny p-chlorbenzoove [Czech]AI3-004924-Chlorobenzoic acid nitrile4-CYANOPHENYL CHLORID
Database identifiers
- CAS
623-03-0- PubChem CID
- 12163
- DTXSID
DTXSID8044703- ChEMBL
CHEMBL3188114- ChEBI
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 127
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.24
Vapor Pressure0.11 [mmHg]
Physical Description
CBI
White crystalline powder; Slightly soluble in water; [MSDSonline]
Physicochemical properties
- Melting point
- 90 · 90-93 °C(lit.)
- Boiling point
- 223 °C · 223 °C(lit.)
- Density
- 1 · 1,2 g/cm3
- vapor pressure
- 6.67 hPa · 6.67hPa at 80.4℃
- refractive index
- 1.453 · 1.4530 (estimate)
- Flash point
- 108 °C · 108 °C
- storage temp.
- Sealed in dry,Room Temperature
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 199 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzonitrile, 4-chloro-
Benzonitrile, 4-chloro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzonitrile, 4-chloro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 07-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/13585
4-Chlorobenzonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [MSDSonline] See NITRILES.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DI2800000
- ridadr
- 3439
- hs_code
- 29269095
- risk_code
- 20/22-36/37/38
Chemistry & industry
Uses & manufacturing
UsesUsed to make a red pigment for plastics; [Ullmann]
U.S. Production2023: 500,000 - <1,000,000 lb
Consumer UsesPigment
Industry UsesPigment
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing
Benzonitrile, 4-chloro-: ACTIVE
Applications
Uses4-Chlorobenzonitrile is used to prepare a red pigment for plastics. It is also used in the preparation of amides in organic synthesis. Further, it is used as an intermediate of dye and active pharmaceutical ingredients.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
171 records
Compound notes
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