4-bromo-2-methylbenzonitrile

• ChemBase ID: 32064
• Molecular Formular: C8H6BrN
• Molecular Mass: 196.04394
• Monoisotopic Mass: 194.9683612
• SMILES: c1c(cc(c(c1)C#N)C)Br
• Canonical SMILES: N#Cc1ccc(cc1C)Br
• InChI: InChI=1S/C8H6BrN/c1-6-4-8(9)3-2-7(6)5-10/h2-4H,1H3
• InChIKey: LPEBMDFRIKYFCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methylbenzonitrile
• IUPAC Traditional name: 4-bromo-2-methylbenzonitrile
• Synonyms: 4-Bromo-2-methylbenzonitrile; 5-Bromo-2-cyanotoluene; 4-Bromo-o-tolunitrile; 4-Bromo-2-methylbenzonitrile; 4-溴-2-甲基苯甲腈

Database IDs

• CAS Number: 67832-11-5
• MDL Number: MFCD00041461
• Beilstein Number: 2574103
• PubChem SID: 160995371; 24884729
• PubChem CID: 144267

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.111516
• LogD (pH = 7.4): 3.111516
• Log P: 3.111516
• Molar Refractivity: 44.4436 cm^3
• Polarizability: 16.701195 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-64°C; 63-64°C; 65-69 °C

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic/Harmful/Irritant
• 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; 22
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H3(CH3)CN

DETAILS

Sigma Aldrich - 665320

Packaging
5, 25 g in glass bottle