3-(5-chloro-2-nitrophenyl)prop-2-enoic acid

• ChemBase ID: 76452
• Molecular Formular: C9H6ClNO4
• Molecular Mass: 227.60124
• Monoisotopic Mass: 226.99853536
• SMILES: O=C(/C=C/c1cc(ccc1[N+](=O)[O-])Cl)O
• Canonical SMILES: OC(=O)/C=C/c1cc(Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H6ClNO4/c10-7-2-3-8(11(14)15)6(5-7)1-4-9(12)13/h1-5H,(H,12,13)
• InChIKey: PXHIUBAKYZFXKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
• Synonyms: 5-Chloro-2-nitrocinnamic acid

Database IDs

• CAS Number: 20357-28-2
• MDL Number: MFCD00210402
• PubChem SID: 162041356
• PubChem CID: 5374788

CALCULATED PROPERTIES

• Acid pKa: 3.1679902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37281176
• LogD (pH = 7.4): -0.77079
• Log P: 2.6801152
• Molar Refractivity: 55.1894 cm^3
• Polarizability: 20.089327 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-175°C