4-bromo-3-(hydroxymethyl)benzonitrile

• ChemBase ID: 798082
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: C(#N)c1cc(c(cc1)Br)CO
• Canonical SMILES: OCc1cc(C#N)ccc1Br
• InChI: InChI=1S/C8H6BrNO/c9-8-2-1-6(4-10)3-7(8)5-11/h1-3,11H,5H2
• InChIKey: MKEWOMLQLUYQPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(hydroxymethyl)benzonitrile
• IUPAC Traditional name: 4-bromo-3-(hydroxymethyl)benzonitrile
• Synonyms: 4-Bromo-3-hydroxymethyl-benzonitrile

Database IDs

• CAS Number: 905710-66-9

CALCULATED PROPERTIES

• Acid pKa: 14.628419
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8307449
• LogD (pH = 7.4): 1.8307449
• Log P: 1.8307449
• Molar Refractivity: 46.2183 cm^3
• Polarizability: 17.465229 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%