5-chloro-2-hydroxybenzonitrile

• ChemBase ID: 81528
• Molecular Formular: C7H4ClNO
• Molecular Mass: 153.56576
• Monoisotopic Mass: 152.99814143
• SMILES: N#Cc1cc(ccc1O)Cl
• Canonical SMILES: N#Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C7H4ClNO/c8-6-1-2-7(10)5(3-6)4-9/h1-3,10H
• InChIKey: XWQDMIXVAYAZGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-hydroxybenzonitrile
• IUPAC Traditional name: 5-chloro-2-hydroxybenzonitrile
• Synonyms: 4-Chloro-2-cyanophenol; 5-Chloro-2-hydroxybenzonitrile

Database IDs

• CAS Number: 13589-72-5
• MDL Number: MFCD00219003
• PubChem SID: 162068647
• PubChem CID: 2777420

CALCULATED PROPERTIES

• Acid pKa: 7.5639043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.126117
• LogD (pH = 7.4): 1.9052993
• Log P: 2.1298213
• Molar Refractivity: 38.5653 cm^3
• Polarizability: 14.655017 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-168°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Store under Argon

Product Information

• Purity: 97%