3-bromo-2-methoxybenzonitrile

• ChemBase ID: 53022
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: c1ccc(c(c1C#N)OC)Br
• Canonical SMILES: COc1c(C#N)cccc1Br
• InChI: InChI=1S/C8H6BrNO/c1-11-8-6(5-10)3-2-4-7(8)9/h2-4H,1H3
• InChIKey: ONHVKHDUTPBVBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methoxybenzonitrile
• IUPAC Traditional name: 3-bromo-2-methoxybenzonitrile
• Synonyms: 3-Bromo-2-methoxybenzonitrile; 3-Bromo-2-methoxybenzonitrile; 3-溴-2-甲氧基苯甲腈

Database IDs

• CAS Number: 874472-98-7
• MDL Number: MFCD09834773
• PubChem SID: 162057785
• PubChem CID: 49757980

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4404233
• LogD (pH = 7.4): 2.4404233
• Log P: 2.4404233
• Molar Refractivity: 45.8656 cm^3
• Polarizability: 17.530281 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-80 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C8H6BrNO

DETAILS

Sigma Aldrich - 701181

Packaging
1 g in glass bottle