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

• ChemBase ID: 798079
• Molecular Formular: C8H6ClNO4
• Molecular Mass: 215.59054
• Monoisotopic Mass: 214.99853536
• SMILES: C(C(=O)O)c1c(cc(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cc1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H6ClNO4/c9-6-2-1-5(3-8(11)12)7(4-6)10(13)14/h1-2,4H,3H2,(H,11,12)
• InChIKey: FLZUSUKBKOZJLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37777-71-2

CALCULATED PROPERTIES

• Acid pKa: 2.9841082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.322015
• LogD (pH = 7.4): -1.3214251
• Log P: 2.1550229
• Molar Refractivity: 48.4909 cm^3
• Polarizability: 18.460226 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%