5-chloro-2-(hydroxymethyl)benzonitrile

• ChemBase ID: 248005
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: N#Cc1c(ccc(c1)Cl)CO
• Canonical SMILES: N#Cc1cc(Cl)ccc1CO
• InChI: InChI=1S/C8H6ClNO/c9-8-2-1-6(5-11)7(3-8)4-10/h1-3,11H,5H2
• InChIKey: ZGTQQBVRDWRBRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(hydroxymethyl)benzonitrile
• IUPAC Traditional name: 5-chloro-2-(hydroxymethyl)benzonitrile
• Synonyms: 5-chloro-2-(hydroxymethyl)benzonitrile

Database IDs

• MDL Number: MFCD18392448
• PubChem SID: 164303915
• PubChem CID: 71758359

CALCULATED PROPERTIES

• Acid pKa: 14.62744
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.666037
• LogD (pH = 7.4): 1.6660368
• Log P: 1.666037
• Molar Refractivity: 43.4003 cm^3
• Polarizability: 16.4986 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.39

Product Information

• Purity: 95%