4-chloro-2-hydroxybenzonitrile

• ChemBase ID: 238779
• Molecular Formular: C7H4ClNO
• Molecular Mass: 153.56576
• Monoisotopic Mass: 152.99814143
• SMILES: N#Cc1c(cc(cc1)Cl)O
• Canonical SMILES: N#Cc1ccc(cc1O)Cl
• InChI: InChI=1S/C7H4ClNO/c8-6-2-1-5(4-9)7(10)3-6/h1-3,10H
• InChIKey: SMUWKRUWTDAYKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-hydroxybenzonitrile
• IUPAC Traditional name: 4-chloro-2-hydroxybenzonitrile
• Synonyms: 4-chloro-2-hydroxybenzonitrile

Database IDs

• CAS Number: 30818-28-1
• MDL Number: MFCD00234255
• PubChem SID: 164294689
• PubChem CID: 3442789

CALCULATED PROPERTIES

• Acid pKa: 7.3551097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1238477
• LogD (pH = 7.4): 1.8095111
• Log P: 2.1298213
• Molar Refractivity: 38.5653 cm^3
• Polarizability: 14.662398 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.414

Product Information

• Purity: 95%; 95+%