2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile

• ChemBase ID: 43310
• Molecular Formular: C9H5Cl2NO
• Molecular Mass: 214.0481
• Monoisotopic Mass: 212.97481915
• SMILES: C(=C\O)(\c1cc(c(cc1)Cl)Cl)/C#N
• Canonical SMILES: O/C=C(\c1ccc(c(c1)Cl)Cl)/C#N
• InChI: InChI=1S/C9H5Cl2NO/c10-8-2-1-6(3-9(8)11)7(4-12)5-13/h1-3,5,13H/b7-5-
• InChIKey: RTXZLLOYUZLNBR-ALCCZGGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile; (2E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile; (2E)-2-(3,4-dichlorophenyl)-3-hydroxyprop-2-enenitrile
• Synonyms: 2-(3,4-Dichlorophenyl)-3-hydroxyacrylonitrile

Database IDs

• CAS Number: 77186-41-5
• MDL Number: MFCD12025879
• PubChem SID: 162048073
• PubChem CID: 45588235

CALCULATED PROPERTIES

• Acid pKa: 6.486457
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0006993
• LogD (pH = 7.4): 2.0808315
• Log P: 3.0433276
• Molar Refractivity: 52.3101 cm^3
• Polarizability: 19.959333 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166 °C; 164-166°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%