CAS 22115-41-9 2-(Bromomethyl)benzonitrile (HCID 89599)

Names & identifiers

Preferred name: 2-(Bromomethyl)benzonitrile
IUPAC: 2-(bromomethyl)benzonitrile
English name: 2-Cyanobenzyl bromide
Molecular formula: C8H6BrN
Molecular weight: 196.04

Names & synonyms

2-Cyanobenzyl bromide2-(Bromomethyl)benzonitrile22115-41-9alpha-Bromo-o-tolunitrileo-Cyanobenzyl bromide.alpha.-Bromo-o-tolunitrile.alpha.-Bromo-o-toluonitrileo-Tolunitrile, .alpha.-bromo-DTXSID40176632alpha-Bromo-o-toluonitrileRefChem:84602o-Tolunitrile, alpha-bromo-

Show more names

Ortho Cyano Benzyl BromideAKOS 92624Alogliptin-2AKOS BBS-00000052Cyanobenzyl bromideα-Bromo-o-toluntrile2-cynobenzyl bromide

DTXCID3099123628-473-4QGXNHCXKWFNKCG-UHFFFAOYSA-N2-cyanobenzylbromide2-bromomethyl-benzonitrileA-BROMO-O-TOLUNITRILE(2-cyanophenyl)methyl bromideMFCD00001794

Database identifiers

CAS: 22115-41-9
PubChem CID: 89599
DTXSID: DTXSID40176632
UNII: 4JJW3K9YJF
EC Number: 628-473-4
Nikkaji: J30.863C

Properties

Computed structural properties

XLogP: 2.4
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: 72 · 72-74 °C(lit.)
Boiling point: 111 °C · 111 °C / 1.5mmHg
Density: 1.5466 · 1.5466 (rough estimate)
refractive index: 1.655 · 1.6550 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Water Solubility: Slightly soluble in water
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Crystalline Powder or Chunks
color: White to gray-brown
BRN: 742605 · 742605
InChI: InChI=1S/C8H6BrN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2
InChIKey: QGXNHCXKWFNKCG-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=CC=C1CBr
CAS DataBase Reference: 22115 · 22115-41-9(CAS DataBase Reference)
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
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29269090 · 29269090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B
REACH Registrations: Active
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

GHS classification

GHS Classification · 4 items

Danger

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 54 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 16-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/18699

2-(Bromomethyl)-benzonitrile: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (11.1%)

Safety data

F: 10-19-21
PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29269090
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: Active
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363

Chemistry & industry

Applications · 3 items

Description2-(Bromomethyl)benzonitrile reacts with 2H-tetrazole in the presence of KOH to yield 4-[(2H-tetra-zol-2-yl)meth-yl]benzonitrile. It undergoes base-promoted condensation reaction with homophthalic anhydride to yield 6,11-dihydro-5H-indeno[1,2-c]isoquinolin-5-one.

Uses2-(Bromomethyl)benzonitrile is an intermediate in the synthesis of Alogliptin, an oral antihyperglycemic agent that is a selective inhibitor of the enzyme dipeptidyl peptidase-4 (DPP-4). Antidiabetic agent. Not a dangerous good if item is equal to or less than 1g/ml and there is less than 100g/ml in the package.

General Description2-(Bromomethyl)benzonitrile reacts with 2H-tetrazole in the presence of KOH to yield 4-[(2H-tetra-zol-2-yl)meth-yl]benzonitrile. It undergoes base-promoted condensation reaction with homophthalic anhydride to yield 6,11-dihydro-5H-indeno[1,2-c]isoquinolin-5-one.