2-[(2-chloro-6-nitrophenyl)formamido]acetic acid

• ChemBase ID: 272286
• Molecular Formular: C9H7ClN2O5
• Molecular Mass: 258.61528
• Monoisotopic Mass: 258.00434901
• SMILES: [N+](=O)(c1c(C(=O)NCC(=O)O)c(Cl)ccc1)[O-]
• Canonical SMILES: OC(=O)CNC(=O)c1c(Cl)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H7ClN2O5/c10-5-2-1-3-6(12(16)17)8(5)9(15)11-4-7(13)14/h1-3H,4H2,(H,11,15)(H,13,14)
• InChIKey: DDSUIEKXBYCNFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloro-6-nitrophenyl)formamido]acetic acid
• IUPAC Traditional name: [(2-chloro-6-nitrophenyl)formamido]acetic acid
• Synonyms: 2-[(2-chloro-6-nitrophenyl)formamido]acetic acid

Database IDs

• MDL Number: MFCD18380640
• PubChem SID: 164328196
• PubChem CID: 50990568

CALCULATED PROPERTIES

• Acid pKa: 2.5335655
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.79233
• LogD (pH = 7.4): -2.4403799
• Log P: 1.0695744
• Molar Refractivity: 58.2472 cm^3
• Polarizability: 21.445452 Å^3
• Polar Surface Area: 112.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): -0.118

Product Information

• Purity: 95%