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

• ChemBase ID: 180490
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: C(#N)Cc1cc(c(cc1)O)Br
• Canonical SMILES: N#CCc1ccc(c(c1)Br)O
• InChI: InChI=1S/C8H6BrNO/c9-7-5-6(3-4-10)1-2-8(7)11/h1-2,5,11H,3H2
• InChIKey: XCODWEBAJYREDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromo-4-hydroxyphenyl)acetonitrile
• IUPAC Traditional name: 2-(3-bromo-4-hydroxyphenyl)acetonitrile
• Synonyms: 3-Bromo-4-hydroxyphenylacetonitrile

Database IDs

• CAS Number: 73348-21-7
• PubChem SID: 164236400
• PubChem CID: 11310374

CALCULATED PROPERTIES

• Acid pKa: 8.109262
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.133071
• LogD (pH = 7.4): 2.0572152
• Log P: 2.1341302
• Molar Refractivity: 45.9486 cm^3
• Polarizability: 17.327784 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true