3-bromobenzonitrile

• ChemBase ID: 69862
• Molecular Formular: C7H4BrN
• Molecular Mass: 182.01736
• Monoisotopic Mass: 180.95271113
• SMILES: C(#N)c1cc(ccc1)Br
• Canonical SMILES: N#Cc1cccc(c1)Br
• InChI: InChI=1S/C7H4BrN/c8-7-3-1-2-6(4-7)5-9/h1-4H
• InChIKey: STXAVEHFKAXGOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromobenzonitrile
• IUPAC Traditional name: 3-bromobenzonitrile
• Synonyms: 3-Bromobenzonitrile 98%; m-BROMOBENZONITRILE; 3-Cyanobromobenzene; 3-Bromobenzonitrile; 3-Bromobenzonitrile; 3-溴苯甲腈; 3-溴苄腈

Database IDs

• CAS Number: 6952-59-6
• EC Number: 230-127-9
• MDL Number: MFCD00001796
• Beilstein Number: 1858942
• PubChem SID: 24891867; 162035587
• PubChem CID: 23381

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: 14.958504 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37-41°C; 38-40 °C(lit.); 38-40°C; 39 - 40°C
• Boiling Point: 224-226°C; 225 °C(lit.); 225°C
• Flash Point: 113 °C; 113°C; 113°C(235°F); 235.4 °F
• Density: 1.562
• Hydrophobicity(logP): 2.438

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• RTECS: DI2459500
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 20/21/22-36/37/38-52/53
• Safety Statements: 26-36; 26-36/37-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335-H402-H412
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%; 99%
• Linear Formula: BrC6H4CN

DETAILS

MP Biomedicals - 05209248

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B58202

Packaging
1, 10, 100 g in glass bottle