2-bromo-5-methylbenzonitrile

• ChemBase ID: 90734
• Molecular Formular: C8H6BrN
• Molecular Mass: 196.04394
• Monoisotopic Mass: 194.9683612
• SMILES: N#Cc1cc(ccc1Br)C
• Canonical SMILES: N#Cc1cc(C)ccc1Br
• InChI: InChI=1S/C8H6BrN/c1-6-2-3-8(9)7(4-6)5-10/h2-4H,1H3
• InChIKey: AKCXJAVATJLYQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methylbenzonitrile
• IUPAC Traditional name: 2-bromo-5-methylbenzonitrile
• Synonyms: 4-Bromo-3-cyanotoluene; 6-Bromo-m-tolunitrile; 2-Bromo-5-methylbenzonitrile; 2-Bromo-5-methylbenzonitrile; 2-溴-5-甲基苯甲腈

Database IDs

• CAS Number: 42872-83-3
• MDL Number: MFCD11040281
• PubChem SID: 162077474
• PubChem CID: 12557201

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: 16.704586 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-65 °C; 61-65°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C8H6BrN

DETAILS

Sigma Aldrich - 697168

Packaging
1 g in glass bottle