2-(5-chloro-2-nitrophenyl)acetic acid

• ChemBase ID: 289984
• Molecular Formular: C8H6ClNO4
• Molecular Mass: 215.59054
• Monoisotopic Mass: 214.99853536
• SMILES: O=C(O)Cc1cc(Cl)ccc1[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cc1cc(Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H6ClNO4/c9-6-1-2-7(10(13)14)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: ISSGDBWGQCOTNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-2-nitrophenyl)acetic acid
• IUPAC Traditional name: (5-chloro-2-nitrophenyl)acetic acid
• Synonyms: 2-(5-Chloro-2-nitrophenyl)acetic acid

Database IDs

• CAS Number: 22908-28-7
• PubChem SID: 180675515
• PubChem CID: 597995

CALCULATED PROPERTIES

• Acid pKa: 2.9816139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32428062
• LogD (pH = 7.4): -1.3217111
• Log P: 2.1550229
• Molar Refractivity: 48.4909 cm^3
• Polarizability: 18.461885 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%