2-bromobenzonitrile

• ChemBase ID: 8808
• Molecular Formular: C7H4BrN
• Molecular Mass: 182.01736
• Monoisotopic Mass: 180.95271113
• SMILES: c1ccc(c(c1)C#N)Br
• Canonical SMILES: N#Cc1ccccc1Br
• InChI: InChI=1S/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H
• InChIKey: AFMPMSCZPVNPEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromobenzonitrile
• IUPAC Traditional name: 2-bromobenzonitrile
• Synonyms: 2-Bromobenzonitrile; 2-Bromobenzonitrile; o-BROMOBENZONITRILE; 2-Cyanobromobenzene; 2-Bromobenzonitrile 99%; 2-溴苯甲腈; 2-溴苄腈

Database IDs

• CAS Number: 2042-37-7
• EC Number: 218-045-1
• MDL Number: MFCD00001772
• Beilstein Number: 2042185
• PubChem SID: 160972115; 24891865
• PubChem CID: 16272

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5980947
• LogD (pH = 7.4): 2.5980947
• Log P: 2.5980947
• Molar Refractivity: 39.4024 cm^3
• Polarizability: 14.962536 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-56°C; 53-56°C; 53-57 °C(lit.); 53-57°C; 55 - 57°C
• Boiling Point: 251-253 °C(lit.); 251-253°C; 251-253°C
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.496
• Hydrophobicity(logP): 2.438

Safety Information

• Storage Warning: Harmful; TOXIC
• RTECS: DI2459750
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38-52/53; 22
• Safety Statements: 22-24/25; 26-36/37-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H331-H302-H312-H315-H319-H335-H402-H412
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 98%; 99%
• Linear Formula: BrC6H4CN

DETAILS

MP Biomedicals - 05215355

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B58008

Packaging
1, 10 g in glass bottle