4-chloro-N-(hydroxymethyl)benzamide

• ChemBase ID: 235223
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: C(=O)(NCO)c1ccc(cc1)Cl
• Canonical SMILES: OCNC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H8ClNO2/c9-7-3-1-6(2-4-7)8(12)10-5-11/h1-4,11H,5H2,(H,10,12)
• InChIKey: WAIWUONKPOXLDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(hydroxymethyl)benzamide
• IUPAC Traditional name: 4-chloro-N-(hydroxymethyl)benzamide
• Synonyms: 4-chloro-N-(hydroxymethyl)benzamide

Database IDs

• MDL Number: MFCD00558390
• PubChem SID: 164291133
• PubChem CID: 155414

CALCULATED PROPERTIES

• Acid pKa: 14.057792
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0716058
• LogD (pH = 7.4): 1.0716057
• Log P: 1.0716058
• Molar Refractivity: 45.9397 cm^3
• Polarizability: 17.553745 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.238

Product Information

• Purity: 95%