2-[(2,5-dichlorophenyl)formamido]acetic acid

• ChemBase ID: 312098
• Molecular Formular: C9H7Cl2NO3
• Molecular Mass: 248.06278
• Monoisotopic Mass: 246.98029845
• SMILES: c1(C(=O)NCC(=O)O)c(ccc(c1)Cl)Cl
• Canonical SMILES: OC(=O)CNC(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C9H7Cl2NO3/c10-5-1-2-7(11)6(3-5)9(15)12-4-8(13)14/h1-3H,4H2,(H,12,15)(H,13,14)
• InChIKey: HKUAUZSWGMQPOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,5-dichlorophenyl)formamido]acetic acid
• IUPAC Traditional name: [(2,5-dichlorophenyl)formamido]acetic acid
• Synonyms: N-(2,5-dichlorobenzoyl)glycine

Database IDs

• CAS Number: 667403-46-5
• MDL Number: MFCD03175234

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7920487
• LogD (pH = 7.4): -1.7486717
• Log P: 1.7336348
• Molar Refractivity: 55.7273 cm^3
• Polarizability: 21.329094 Å^3
• Polar Surface Area: 66.4 Å^2