2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetonitrile

• ChemBase ID: 6926
• Molecular Formular: C9H8BrNO2
• Molecular Mass: 242.06932
• Monoisotopic Mass: 240.9738405
• SMILES: c1(c(cc(cc1Br)CC#N)OC)O
• Canonical SMILES: N#CCc1cc(OC)c(c(c1)Br)O
• InChI: InChI=1S/C9H8BrNO2/c1-13-8-5-6(2-3-11)4-7(10)9(8)12/h4-5,12H,2H2,1H3
• InChIKey: VMARCRAWRNPBBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetonitrile
• Synonyms: 3-Bromo-4-hydroxy-5-methoxyphenylacetonitrile; 3-Bromo-4-hydroxy-5-methoxybenzyl cyanide; 2-Bromo-4-(cyanomethyl)-6-methoxyphenol

Database IDs

• CAS Number: 81038-44-0
• MDL Number: MFCD00060307
• PubChem SID: 160970233
• PubChem CID: 522744

CALCULATED PROPERTIES

• Acid pKa: 8.613064
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9761269
• LogD (pH = 7.4): 1.9508502
• Log P: 1.976459
• Molar Refractivity: 52.4118 cm^3
• Polarizability: 19.893213 Å^3
• Polar Surface Area: 53.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145°C; 145-147°C

Safety Information

• Storage Warning: IRRITANT; Toxic
• TSCA Listed: false