2-(4,5-dichloro-2-nitrophenyl)acetic acid

• ChemBase ID: 42176
• Molecular Formular: C8H5Cl2NO4
• Molecular Mass: 250.0356
• Monoisotopic Mass: 248.95956301
• SMILES: c1(c(cc(c(c1)CC(=O)O)[N+](=O)[O-])Cl)Cl
• Canonical SMILES: OC(=O)Cc1cc(Cl)c(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H5Cl2NO4/c9-5-1-4(2-8(12)13)7(11(14)15)3-6(5)10/h1,3H,2H2,(H,12,13)
• InChIKey: NIBVBDGBJQMRNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloro-2-nitrophenyl)acetic acid
• IUPAC Traditional name: (4,5-dichloro-2-nitrophenyl)acetic acid
• Synonyms: 2-(4,5-Dichloro-2-nitrophenyl)acetic acid

Database IDs

• CAS Number: 37777-90-5
• MDL Number: MFCD07366549
• PubChem SID: 162046939
• PubChem CID: 244198

CALCULATED PROPERTIES

• Acid pKa: 2.7044704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.036388475
• LogD (pH = 7.4): -0.7417463
• Log P: 2.7590675
• Molar Refractivity: 54.2999 cm^3
• Polarizability: 20.473753 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 130 °C; 127-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%