2-[(2,4-dichlorophenyl)formamido]acetic acid

• ChemBase ID: 41602
• Molecular Formular: C9H7Cl2NO3
• Molecular Mass: 248.06278
• Monoisotopic Mass: 246.98029845
• SMILES: c1(C(=O)NCC(=O)O)c(cc(cc1)Cl)Cl
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C9H7Cl2NO3/c10-5-1-2-6(7(11)3-5)9(15)12-4-8(13)14/h1-3H,4H2,(H,12,15)(H,13,14)
• InChIKey: NSEWCAZRGRZTHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dichlorophenyl)formamido]acetic acid
• IUPAC Traditional name: [(2,4-dichlorophenyl)formamido]acetic acid
• Synonyms: [(2,4-Dichlorobenzoyl)amino]acetic acid; 2-[(2,4-Dichlorobenzoyl)amino]acetic acid; N-(2,4-Dichlorobenzoyl)glycine; (2,4-Dichloro-benzoylamino)-acetic acid

Database IDs

• CAS Number: 7554-79-2
• MDL Number: MFCD00619713
• PubChem SID: 162046365
• PubChem CID: 731352

CALCULATED PROPERTIES

• Acid pKa: 2.9277198
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.79435116
• LogD (pH = 7.4): -1.7489346
• Log P: 1.7336348
• Molar Refractivity: 55.7273 cm^3
• Polarizability: 21.336449 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 160 °C; 156-160°C
• Partition Coefficient: 1.929
• Hydrophobicity(logP): 1.522

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 90+%; 95%