3-bromo-4-methylbenzonitrile

• ChemBase ID: 21379
• Molecular Formular: C8H6BrN
• Molecular Mass: 196.04394
• Monoisotopic Mass: 194.9683612
• SMILES: C(#N)c1cc(c(cc1)C)Br
• Canonical SMILES: N#Cc1ccc(c(c1)Br)C
• InChI: InChI=1S/C8H6BrN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
• InChIKey: VXUMRYMTYKDWMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methylbenzonitrile
• IUPAC Traditional name: 3-bromo-4-methylbenzonitrile
• Synonyms: 2-Bromo-4-cyanotoluene; 3-Bromo-p-tolunitrile; 3-Bromo-4-methylbenzonitrile 98%; 3-Bromo-4-methylbenzonitrile; 3-Bromo-4-methylbenzonitrile; 3-溴-4-甲基苯甲腈

Database IDs

• CAS Number: 42872-74-2
• MDL Number: MFCD06797818
• PubChem SID: 160984686; 24883190
• PubChem CID: 14004840

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: 16.701588 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-43°C; 39-43°C; 41 - 45°C; 41-45 °C(lit.); 41-45°C
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F
• Hydrophobicity(logP): 2.937

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Toxic/Harmful/Irritant/Light Sensitive
• 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; 20/21/22-36/37/38
• Safety Statements: 36; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CH3C6H3(Br)CN

DETAILS

Sigma Aldrich - 642398

Packaging
5, 25 g in glass bottle