3-chloro-N-pentylbenzamide

• ChemBase ID: 299905
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: CCCCCNC(=O)c1cccc(c1)Cl
• Canonical SMILES: CCCCCNC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C12H16ClNO/c1-2-3-4-8-14-12(15)10-6-5-7-11(13)9-10/h5-7,9H,2-4,8H2,1H3,(H,14,15)
• InChIKey: OWIOHGXJMPRXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-pentylbenzamide
• IUPAC Traditional name: 3-chloro-N-pentylbenzamide
• Synonyms: 3-Chloro-N-n-pentylbenzamide

Database IDs

• CAS Number: 35306-57-1
• MDL Number: MFCD01214006
• PubChem SID: 180685436
• PubChem CID: 5040019

CALCULATED PROPERTIES

• Acid pKa: 14.574682
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4200742
• LogD (pH = 7.4): 3.4200745
• Log P: 3.4200745
• Molar Refractivity: 63.3125 cm^3
• Polarizability: 24.23178 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• 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%