2-chloro-6-hydroxybenzonitrile

• ChemBase ID: 101667
• Molecular Formular: C7H4ClNO
• Molecular Mass: 153.56576
• Monoisotopic Mass: 152.99814143
• SMILES: c1(C#N)c(Cl)cccc1O
• Canonical SMILES: N#Cc1c(O)cccc1Cl
• InChI: InChI=1S/C7H4ClNO/c8-6-2-1-3-7(10)5(6)4-9/h1-3,10H
• InChIKey: QAZAWPCTVDEZCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-hydroxybenzonitrile
• IUPAC Traditional name: 2-chloro-6-hydroxybenzonitrile
• Synonyms: 2-Chloro-6-hydroxybenzonitrile

Database IDs

• CAS Number: 89999-90-6
• MDL Number: MFCD01646165
• PubChem SID: 162088072
• PubChem CID: 4407995

CALCULATED PROPERTIES

• Acid pKa: 7.486751
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.125401
• LogD (pH = 7.4): 1.8727151
• Log P: 2.1298213
• Molar Refractivity: 38.5653 cm^3
• Polarizability: 14.679945 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.284

Product Information

• Purity: 95%; 95+%; 97%