3-Chloro-p-toluonitrile

HCID 88894

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Basic information

CAS: 21423-81-4
Standard SMILES: Cc1ccc(C#N)cc1Cl
InChIKey: INEMHABDFCKBID-UHFFFAOYSA-N
Molecular formula: C8H6ClN
Average molar mass: 151.59 g/mol
Monoisotopic mass: 151.01887687

Names & identifiers

Preferred name: 3-Chloro-p-toluonitrile
IUPAC: 3-chloro-4-methylbenzonitrile
English name: 3-Chloro-4-methylbenzonitrile
Molecular formula: C8H6ClN
Molecular weight: 151.59

Names & synonyms

3-Chloro-4-methylbenzonitrile21423-81-4Benzonitrile, 3-chloro-4-methyl-3-Chloro-p-toluonitrileDTXSID50175696EINECS 244-381-3AI3-34985RefChem:500446DTXCID5098187244-381-33-Chloro-p-tolunitrileMFCD00001799

Show more names

3-CHLORO-4-TOLUNITRILE3-Chlor-4-methyl-benzonitril3-Chloro-4-methylaminobenzoate3-Chloro-4-methylbenzonitrile 98%3-Chloro-4-Methylbenzonitrile, 97%+

3-chloro-4-methyl-benzonitrile2-Chloro-4-cyanotoluene9NV76ZQA7A4-methyl-3-chlorobenzonitrileSCHEMBL171602SCHEMBL1311712SCHEMBL30924148CL8189

Database identifiers

CAS: 21423-81-4
PubChem CID: 88894
DTXSID: DTXSID50175696
UNII: 9NV76ZQA7A
EC Number: 244-381-3
Nikkaji: J226.203G

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 158

Physicochemical properties

Melting point: 45 · 45-48 °C (lit.)
Boiling point: 106 °C/6mm · 106°C/6mm
Density: 1.19 · 1.19
Flash point: 183 °F · 183 °F
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Light yellow
InChI: InChI=1S/C8H6ClN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
InChIKey: INEMHABDFCKBID-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(C)C(Cl)=C1
CAS DataBase Reference: 21423 · 21423-81-4(CAS DataBase Reference)
FDA UNII: 9 NV76ZQA7A · 9NV76ZQA7A
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS06
Signal word: Warning
Hazard statements: 228 · H228-H301-H311-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P301+P310a-P305+P351+P338-P405-P501a-P210
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi,F
Risk Statements: 11 · 11
Safety Statements: 36 · 36
RIDADR: 1325 · UN 1325 4.1/PG 2
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2926907090 · 2926907090
Storage Class: 4.1 B · 4.1B - Flammable solid hazardous materials
Hazard Classifications: 2 · Flam. Sol. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H228 (97.5%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P280, and P370+P378 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationBenzonitrile, 3-chloro-4-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Sol. 2 (97.5%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
ridadr: UN 1325 4.1/PG 2
hs_code: 2926907090
risk_code: 11
Signal word: Warning
Symbol(GHS): GHS02,GHS06
hazard_code: Xi,F
hazard_note: Irritant
safety_code: 36
Storage Class: 4.1B - Flammable solid hazardous materials
Hazard statements: H228-H301-H311-H315-H319-H332-H335
Hazard Classifications: Flam. Sol. 2
Precautionary statements: P261-P280-P301+P310a-P305+P351+P338-P405-P501a-P210