Benzonitrile, 3-(bromomethyl)- (HCID 97249)

Names & identifiers

Preferred name: Benzonitrile, 3-(bromomethyl)-
IUPAC: 3-(bromomethyl)benzonitrile
English name: 3-Cyanobenzyl bromide
Molecular formula: C8H6BrN
Molecular weight: 196.04

Names & synonyms

3-(Bromomethyl)benzonitrile3-Cyanobenzyl bromide28188-41-2alpha-Bromo-m-tolunitrilem-Cyanobenzyl bromideBenzonitrile, 3-(bromomethyl)-m-(Bromomethyl)benzonitrilem-Cyano-alpha-bromotolueneEINECS 248-890-1NSC 108298m-Tolunitrile, alpha-bromo-3-(bromomethyl)-benzonitrile

Show more names

3-Cyanobenzyl3-(broMoMethyl)TIMTEC-BB SBB0079973-Cyanobenzyl bromidà-bromo-m-tolunitrile2-BROMO-M-TOLUNITRILE

DTXSID8067363RefChem:566211DTXCID6037778m-Tolunitrile, alpha-bromo-(8CI)3-BromomethylbenzonitrileMFCD00001809m-Tolunitrile, .alpha.-bromo-A-BROMO-M-TOLUNITRILE

Database identifiers

CAS: 28188-41-2
PubChem CID: 97249
DTXSID: DTXSID8067363
UNII: VH59MX94H3
EC Number: 248-890-1
Nikkaji: J126.368D

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 147

Physicochemical properties

Melting point: 93 · 93-96 °C
Boiling point: 130 °C · 130 °C / 4mmHg
Density: 1.5466 · 1.5466 (rough estimate)
vapor pressure: 0.657 Pa · 0.657Pa at 25℃
refractive index: 1.655 · 1.6550 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: slightly sol. in Methanol
form: Crystalline Powder
color: Almost white to beige
Water Solubility: 209 mg/L · 209mg/L at 25℃
BRN: 742356 · 742356
InChI: 1S/C8H6BrN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2
InChIKey: CVKOOKPNCVYHNY-UHFFFAOYSA-N
SMILES: BrCc1cccc(c1)C#N
LogP: 2.43 at · 2.43 at 25℃
CAS DataBase Reference: 28188 · 28188-41-2(CAS DataBase Reference)
NIST Chemistry Reference: 3 · Benzonitrile, 3-(bromomethyl)-(28188-41-2)
EPA Substance Registry System: 3 · Benzonitrile, 3-(bromomethyl)- (28188-41-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45-28A
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
F: 10 · 10-19-21
Hazard Note: Corrosive
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29269095 · 29269095
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B
REACH Registrations: Inactive
Limited Quantities: 1 Kg · 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

Safety data

F: 10-19-21
PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
tsca: TSCA listed
ridadr: UN 3261 8/PG 2
hs_code: 29269095
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-45-28A
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Limited Quantities: 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
REACH Registrations: Inactive
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363