4-chloro-N-(3-methylphenyl)butanamide

• ChemBase ID: 236627
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: C(=O)(Nc1cc(ccc1)C)CCCCl
• Canonical SMILES: ClCCCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C11H14ClNO/c1-9-4-2-5-10(8-9)13-11(14)6-3-7-12/h2,4-5,8H,3,6-7H2,1H3,(H,13,14)
• InChIKey: GBYXVHYDSWAERN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(3-methylphenyl)butanamide
• IUPAC Traditional name: 4-chloro-N-(3-methylphenyl)butanamide
• Synonyms: 4-chloro-N-(3-methylphenyl)butanamide; 4-Chloro-N-(m-tolyl)butyramide; 4-Chloro-N-(3-methylphenyl)butyramide

Database IDs

• CAS Number: 73863-44-2
• MDL Number: MFCD00086969
• PubChem SID: 164292537
• PubChem CID: 1809759

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.217262
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7873952
• LogD (pH = 7.4): 2.7873952
• Log P: 2.7873952
• Molar Refractivity: 60.1698 cm^3
• Polarizability: 22.472654 Å^3
• Polar Surface Area: 29.1 Å^2

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 2.581

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 97%