3-(bromomethyl)benzonitrile

• ChemBase ID: 93014
• Molecular Formular: C8H6BrN
• Molecular Mass: 196.04394
• Monoisotopic Mass: 194.9683612
• SMILES: BrCc1cc(ccc1)C#N
• Canonical SMILES: BrCc1cccc(c1)C#N
• InChI: InChI=1S/C8H6BrN/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5H2
• InChIKey: CVKOOKPNCVYHNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)benzonitrile
• IUPAC Traditional name: 3-(bromomethyl)benzonitrile
• Synonyms: 3-(Bromomethyl)benzonitrile; 3-Cyanobenzyl bromide; α-BROMO-m-TOLUNITRILE; α-Bromo-m-tolunitrile; 3-Cyanobenzyl bromide; 3-(Bromomethyl)benzonitrile; alpha-Bromo-m-tolunitrile; 3-(bromomethyl)benzonitrile; α-溴间甲基苯甲腈; 3-氰基溴苄; 3-(溴甲基)苯甲腈

Database IDs

• CAS Number: 28188-41-2
• EC Number: 248-890-1
• MDL Number: MFCD00001809
• Beilstein Number: 742356
• PubChem SID: 24848737; 24850521; 162079712
• PubChem CID: 97249

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6020794
• LogD (pH = 7.4): 2.6020794
• Log P: 2.6020794
• Molar Refractivity: 44.63 cm^3
• Polarizability: 16.678295 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-93 °C; 92-96°C; 93 - 96°C; 93-96 °C; 93-96°C
• Hydrophobicity(logP): 2.357

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C); X
• UN Number: 3261; UN2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 20/21/22-34-43; 34
• Safety Statements: 24-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H317-H314-H318; H314
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥96.0% (HPLC); 95%; 98%
• Grade: purum
• Linear Formula: BrCH2C6H4CN

DETAILS

MP Biomedicals - 05226128

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 145610

Packaging
1, 10, 50 g in glass bottle