2-chloro-N-propylbenzamide

• ChemBase ID: 300923
• Molecular Formular: C10H12ClNO
• Molecular Mass: 197.66138
• Monoisotopic Mass: 197.06074169
• SMILES: CCCNC(=O)c1ccccc1Cl
• Canonical SMILES: CCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C10H12ClNO/c1-2-7-12-10(13)8-5-3-4-6-9(8)11/h3-6H,2,7H2,1H3,(H,12,13)
• InChIKey: VJLMNWHJVYHPCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-propylbenzamide
• IUPAC Traditional name: 2-chloro-N-propylbenzamide
• Synonyms: 2-Chloro-N-n-propylbenzamide

Database IDs

• CAS Number: 66896-67-1
• MDL Number: MFCD01212176

CALCULATED PROPERTIES

• Acid pKa: 13.61219
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5309372
• LogD (pH = 7.4): 2.530937
• Log P: 2.5309372
• Molar Refractivity: 54.1105 cm^3
• Polarizability: 20.571764 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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: 97%