2-(3-bromo-4-methoxyphenyl)acetonitrile

• ChemBase ID: 6953
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: c1cc(cc(c1OC)Br)CC#N
• Canonical SMILES: N#CCc1ccc(c(c1)Br)OC
• InChI: InChI=1S/C9H8BrNO/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4H2,1H3
• InChIKey: OBJKHHRZMIIEOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-4-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(3-bromo-4-methoxyphenyl)acetonitrile
• Synonyms: 3-Bromo-4-methoxyphenylacetonitrile; 3-Bromo-4-methoxyphenylacetonitrile; 3-溴-4-甲氧基苯乙腈

Database IDs

• CAS Number: 772-59-8
• EC Number: 000-000-0
• MDL Number: MFCD00016391
• Beilstein Number: 2094194
• PubChem SID: 160970260
• PubChem CID: 522655

CALCULATED PROPERTIES

• Acid pKa: 13.788137
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2800243
• LogD (pH = 7.4): 2.280024
• Log P: 2.2800243
• Molar Refractivity: 50.4309 cm^3
• Polarizability: 19.201393 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-53°C; 50-53°C
• Boiling Point: 175-178°C/6mm

Safety Information

• Storage Warning: Irritant; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%; 99%