3-chloro-5-hydroxybenzonitrile

• ChemBase ID: 68790
• Molecular Formular: C7H4ClNO
• Molecular Mass: 153.56576
• Monoisotopic Mass: 152.99814143
• SMILES: C(#N)c1cc(cc(c1)O)Cl
• Canonical SMILES: N#Cc1cc(O)cc(c1)Cl
• InChI: InChI=1S/C7H4ClNO/c8-6-1-5(4-9)2-7(10)3-6/h1-3,10H
• InChIKey: GHYUOOZZOMUNSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-hydroxybenzonitrile
• IUPAC Traditional name: 3-chloro-5-hydroxybenzonitrile
• Synonyms: 3-Chloro-5-hydroxybenzonitrile; 3-Chloro-5-cyanophenol

Database IDs

• CAS Number: 473923-97-6
• MDL Number: MFCD11226540
• PubChem SID: 162034520
• PubChem CID: 21949878

CALCULATED PROPERTIES

• Acid pKa: 7.702824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.127126
• LogD (pH = 7.4): 1.955798
• Log P: 2.1298213
• Molar Refractivity: 38.5653 cm^3
• Polarizability: 14.662208 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175(dec.)°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%