2-(2-chloro-4-nitrophenyl)acetic acid

• ChemBase ID: 276619
• Molecular Formular: C8H6ClNO4
• Molecular Mass: 215.59054
• Monoisotopic Mass: 214.99853536
• SMILES: [N+](=O)(c1cc(c(CC(=O)O)cc1)Cl)[O-]
• Canonical SMILES: OC(=O)Cc1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C8H6ClNO4/c9-7-4-6(10(13)14)2-1-5(7)3-8(11)12/h1-2,4H,3H2,(H,11,12)
• InChIKey: BYVVWINDBFSBQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-4-nitrophenyl)acetic acid
• IUPAC Traditional name: (2-chloro-4-nitrophenyl)acetic acid
• Synonyms: 2-(2-chloro-4-nitrophenyl)acetic acid

Database IDs

• MDL Number: MFCD11036396
• PubChem SID: 164332529
• PubChem CID: 12510588

CALCULATED PROPERTIES

• Acid pKa: 2.8449707
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4465353
• LogD (pH = 7.4): -1.3353267
• Log P: 2.1550229
• Molar Refractivity: 49.4951 cm^3
• Polarizability: 18.463436 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.87

Product Information

• Purity: 95%