2-(5-bromo-2-methoxyphenyl)acetonitrile

• ChemBase ID: 6954
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: c1(ccc(c(c1)CC#N)OC)Br
• Canonical SMILES: COc1ccc(cc1CC#N)Br
• InChI: InChI=1S/C9H8BrNO/c1-12-9-3-2-8(10)6-7(9)4-5-11/h2-3,6H,4H2,1H3
• InChIKey: VHFHMEZAFVNROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(5-bromo-2-methoxyphenyl)acetonitrile
• Synonyms: 5-Bromo-2-methoxyphenylacetonitrile; 5-Bromo-2-methoxyphenylbenzyl cyanide; 4-Bromo-2-(cyanomethyl)anisole

Database IDs

• CAS Number: 7062-40-0
• MDL Number: MFCD00016392
• PubChem SID: 160970261
• PubChem CID: 2735580

CALCULATED PROPERTIES

• Acid pKa: 13.278945
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2800243
• LogD (pH = 7.4): 2.2800238
• Log P: 2.2800243
• Molar Refractivity: 50.4309 cm^3
• Polarizability: 19.194427 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-63°C

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Toxic/Harmful/Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 98%