4-(chloromethyl)benzamide

• ChemBase ID: 57477
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: c1c(ccc(c1)CCl)C(=O)N
• Canonical SMILES: ClCc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C8H8ClNO/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H2,10,11)
• InChIKey: OVILZFVTUVWJTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)benzamide
• IUPAC Traditional name: 4-(chloromethyl)benzamide
• Synonyms: 4-(Chloromethyl)benzamide

Database IDs

• CAS Number: 84545-14-2
• MDL Number: MFCD00175950
• PubChem SID: 162062240
• PubChem CID: 458363

CALCULATED PROPERTIES

• Acid pKa: 14.486742
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4111276
• LogD (pH = 7.4): 1.4111282
• Log P: 1.4111282
• Molar Refractivity: 45.0033 cm^3
• Polarizability: 16.835846 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.217

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%