2-butanamido-4-chlorobenzoic acid

• ChemBase ID: 311431
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: c1(c(NC(=O)CCC)cc(cc1)Cl)C(=O)O
• Canonical SMILES: CCCC(=O)Nc1cc(Cl)ccc1C(=O)O
• InChI: InChI=1S/C11H12ClNO3/c1-2-3-10(14)13-9-6-7(12)4-5-8(9)11(15)16/h4-6H,2-3H2,1H3,(H,13,14)(H,15,16)
• InChIKey: OYDAXENJTPWLSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butanamido-4-chlorobenzoic acid
• IUPAC Traditional name: 2-butanamido-4-chlorobenzoic acid
• Synonyms: 2-(butyrylamino)-4-chlorobenzoic acid

Database IDs

• CAS Number: 777877-45-9
• MDL Number: MFCD02032437

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3319283
• LogD (pH = 7.4): -0.089520626
• Log P: 3.2676883
• Molar Refractivity: 62.2099 cm^3
• Polarizability: 23.167181 Å^3
• Polar Surface Area: 66.4 Å^2