2-(4-bromophenyl)-3-hydroxyprop-2-enenitrile

• ChemBase ID: 43309
• Molecular Formular: C9H6BrNO
• Molecular Mass: 224.05404
• Monoisotopic Mass: 222.96327582
• SMILES: C(=C\O)(\C#N)/c1ccc(cc1)Br
• Canonical SMILES: O/C=C(/c1ccc(cc1)Br)\C#N
• InChI: InChI=1S/C9H6BrNO/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-4,6,12H/b8-6+
• InChIKey: RLNLEKCYESWZSJ-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-3-hydroxyprop-2-enenitrile; (2Z)-2-(4-bromophenyl)-3-hydroxyprop-2-enenitrile
• IUPAC Traditional name: 2-(4-bromophenyl)-3-hydroxyprop-2-enenitrile; (2Z)-2-(4-bromophenyl)-3-hydroxyprop-2-enenitrile
• Synonyms: 2-(4-Bromophenyl)-3-hydroxyacrylonitrile

Database IDs

• CAS Number: 27956-41-8
• MDL Number: MFCD12025878
• PubChem SID: 162048072
• PubChem CID: 12043335

CALCULATED PROPERTIES

• Acid pKa: 7.0203967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.591085
• LogD (pH = 7.4): 2.0732484
• Log P: 2.6039908
• Molar Refractivity: 50.3233 cm^3
• Polarizability: 18.950214 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 171 °C; 170-171°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%