2-chloro-N-(3-chloro-4-fluorophenyl)propanamide

• ChemBase ID: 27024
• Molecular Formular: C9H8Cl2FNO
• Molecular Mass: 236.0703232
• Monoisotopic Mass: 234.99669746
• SMILES: C(=O)(Nc1cc(c(cc1)F)Cl)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C9H8Cl2FNO/c1-5(10)9(14)13-6-2-3-8(12)7(11)4-6/h2-5H,1H3,(H,13,14)
• InChIKey: YVPGRZXOVIMESQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-chloro-4-fluorophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(3-chloro-4-fluorophenyl)propanamide
• Synonyms: 2-Chloro-N-(3-chloro-4-fluorophenyl)propanamide

Database IDs

• MDL Number: MFCD08444160
• PubChem SID: 160990331
• PubChem CID: 11579565

CALCULATED PROPERTIES

• Acid pKa: 13.298819
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0638108
• LogD (pH = 7.4): 3.0638103
• Log P: 3.0638108
• Molar Refractivity: 55.1893 cm^3
• Polarizability: 20.600859 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.507

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%