3-chloro-4-hydroxybenzonitrile

• ChemBase ID: 73693
• Molecular Formular: C7H4ClNO
• Molecular Mass: 153.56576
• Monoisotopic Mass: 152.99814143
• SMILES: Clc1c(ccc(c1)C#N)O
• Canonical SMILES: N#Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C7H4ClNO/c8-6-3-5(4-9)1-2-7(6)10/h1-3,10H
• InChIKey: CRYPJUOSZDQWJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-hydroxybenzonitrile
• IUPAC Traditional name: 3-chloro-4-hydroxybenzonitrile
• Synonyms: 3-Chloro-4-hydroxybenzonitrile; 2-Chloro-4-cyanophenol; 3-Chloro-4-hydroxybenzonitrile; 3-氯-4-羟基苯甲腈

Database IDs

• CAS Number: 2315-81-3
• MDL Number: MFCD01567246
• PubChem SID: 162038612
• PubChem CID: 2735739

CALCULATED PROPERTIES

• Acid pKa: 6.3021035
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0667262
• LogD (pH = 7.4): 1.0373001
• Log P: 2.1298213
• Molar Refractivity: 38.5653 cm^3
• Polarizability: 14.677859 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-149°C; 148 - 150°C; 150-153°C
• Hydrophobicity(logP): 2.084

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 95%