3-chloro-N-(3-chloro-4-methoxyphenyl)propanamide

• ChemBase ID: 239778
• Molecular Formular: C10H11Cl2NO2
• Molecular Mass: 248.10584
• Monoisotopic Mass: 247.01668396
• SMILES: C(=O)(Nc1cc(c(cc1)OC)Cl)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C10H11Cl2NO2/c1-15-9-3-2-7(6-8(9)12)13-10(14)4-5-11/h2-3,6H,4-5H2,1H3,(H,13,14)
• InChIKey: YVVAEZYWJZHVSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3-chloro-4-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(3-chloro-4-methoxyphenyl)propanamide
• Synonyms: 3-chloro-N-(3-chloro-4-methoxyphenyl)propanamide

Database IDs

• CAS Number: 449170-55-2
• MDL Number: MFCD02965613
• PubChem SID: 164295688
• PubChem CID: 7787102

CALCULATED PROPERTIES

• Acid pKa: 14.366991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4316862
• LogD (pH = 7.4): 2.4316862
• Log P: 2.4316862
• Molar Refractivity: 61.6416 cm^3
• Polarizability: 23.359676 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.509

Product Information

• Purity: 95%