2-Bromo-4-methylbenzonitrile

HCID 820802CAS 42872-73-1

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1ccc(C#N)c(Br)c1
InChIKey: JWCMJJIZYDCGTE-UHFFFAOYSA-N
Molecular formula: C8H6BrN
Average molar mass: 196.04 g/mol
Monoisotopic mass: 194.96836

Names & identifiers

Preferred name: 2-Bromo-4-methylbenzonitrile
IUPAC: 2-bromo-4-methylbenzonitrile
English name: 2-Bromo-4-methylbenzonitrile
Molecular formula: C8H6BrN
Molecular weight: 196.04

Names & synonyms

2-bromo-4-methylbenzonitrile42872-73-1DTXSID10356242RefChem:85738DTXCID20307301628-518-8MFCD00158968Benzonitrile, 2-bromo-4-methyl-2-bromo-4-methyl-benzonitrile4-methyl-2-bromo benzonitrileCS-W002456GS-3514

Show more names

2-BROMO-4-METHYLBENBenzonitrile,2-bromo-4-methyl-2-BroMo-4-Methylbenzonitrile 97%2-BroMo-4-Methylbenzonitrile, 97+%

SY017091EN300-119264AQ-344/431000013-Bromo-4-cyanotolueneFT-0651220SCHEMBL306406SCHEMBL169594322-bromo-4-methylbenzenecarbonitrile

Database identifiers

CAS: 42872-73-1
PubChem CID: 820802
DTXSID: DTXSID10356242
EC Number: 628-518-8
Nikkaji: J2.855.287D

Properties

Computed structural properties

XLogP: 2.7
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: 51 · 51-53°C
Boiling point: 110 °C/5mm · 110°C/5mm
Density: 1.51 · 1.51±0.1 g/cm3(Predicted)
Flash point: 110 °C · 110 °C
storage temp.: Inert atmosphere,Room Temperature
form: powder
Appearance: White to off-white Solid
InChI: InChI=1S/C8H6BrN/c1-6-2-3-7(5-10)8(9)4-6/h2-4H,1H3
InChIKey: JWCMJJIZYDCGTE-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(C)C=C1Br
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 20 · 20/21/22-36/37/38-22
Safety Statements: 26 · 26-36/37/39
RIDADR: 3439 · 3439
WGK Germany: 3 · 3
HazardClass: IRRITANT, IRRITANT-HARMFUL
HS Code: 2926907090 · 2926907090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (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.；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.