3-chloro-N-(2,5-dichlorophenyl)propanamide

• ChemBase ID: 252724
• Molecular Formular: C9H8Cl3NO
• Molecular Mass: 252.52492
• Monoisotopic Mass: 250.96714692
• SMILES: c1(NC(=O)CCCl)cc(ccc1Cl)Cl
• Canonical SMILES: ClCCC(=O)Nc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C9H8Cl3NO/c10-4-3-9(14)13-8-5-6(11)1-2-7(8)12/h1-2,5H,3-4H2,(H,13,14)
• InChIKey: BRZDYMZZUBDYCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2,5-dichlorophenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2,5-dichlorophenyl)propanamide
• Synonyms: 3-chloro-N-(2,5-dichlorophenyl)propanamide

Database IDs

• MDL Number: MFCD01354701
• PubChem SID: 164308634
• PubChem CID: 4409498

CALCULATED PROPERTIES

• Acid pKa: 12.5125675
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.193402
• LogD (pH = 7.4): 3.193399
• Log P: 3.193402
• Molar Refractivity: 59.9832 cm^3
• Polarizability: 22.740562 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.677

Product Information

• Purity: 95%