2-(bromomethyl)benzonitrile

• ChemBase ID: 80604
• Molecular Formular: C8H6BrN
• Molecular Mass: 196.04394
• Monoisotopic Mass: 194.9683612
• SMILES: BrCc1c(cccc1)C#N
• Canonical SMILES: N#Cc1ccccc1CBr
• InChI: InChI=1S/C8H6BrN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2
• InChIKey: QGXNHCXKWFNKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)benzonitrile
• IUPAC Traditional name: 2-(bromomethyl)benzonitrile
• Synonyms: 2-Cyanobenzyl bromide; 2-(Bromomethyl)benzonitrile 98%; α-Bromo-o-tolunitrile; 2-(Bromomethyl)benzonitrile; 2-Cyanobenzyl bromide; alpha-Bromo-o-tolunitrile; 2-(bromomethyl)benzonitrile; α-溴邻甲基苯甲腈; 2-氰基溴苄; 2-(溴甲基)苯甲腈

Database IDs

• CAS Number: 22115-41-9
• MDL Number: MFCD00001794
• Beilstein Number: 742605
• PubChem SID: 24848680; 162067724
• PubChem CID: 89599

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: 16.67858 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-73 °C; 70-74°C; 72-74 °C(lit.); 72-74°C
• Boiling Point: 111°C/1.5mm

Safety Information

• Storage Warning: Corrosive/Harmful/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon
• 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: 否
• 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: ≥97%; ≥97.0% (GC); 96%; 97%; 98%
• Grade: purum
• Linear Formula: BrCH2C6H4CN

DETAILS

Sigma Aldrich - 144711

Packaging
5, 25, 100 g in glass bottle