3-(chloromethyl)benzamide

• ChemBase ID: 53946
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: c1(cccc(c1)C(=O)N)CCl
• Canonical SMILES: ClCc1cccc(c1)C(=O)N
• InChI: InChI=1S/C8H8ClNO/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H2,10,11)
• InChIKey: OOYATKQQGVPYQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)benzamide
• IUPAC Traditional name: 3-(chloromethyl)benzamide
• Synonyms: 3-Chloromethyl-benzamide; 3-Carbamoylbenzyl chloride; 3-(Aminocarbonyl)benzyl chloride; 3-(Chloromethyl)benzamide

Database IDs

• CAS Number: 135654-16-9
• MDL Number: MFCD00175948
• PubChem SID: 162058709
• PubChem CID: 737145

CALCULATED PROPERTIES

• Acid pKa: 14.441819
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.411128
• LogD (pH = 7.4): 1.4111283
• Log P: 1.4111282
• Molar Refractivity: 45.0033 cm^3
• Polarizability: 16.835896 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-127°C; 127 - 129°C
• Hydrophobicity(logP): 1.217

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%