2-(4-chloro-3-nitrophenyl)acetic acid

• ChemBase ID: 68752
• Molecular Formular: C8H6ClNO4
• Molecular Mass: 215.59054
• Monoisotopic Mass: 214.99853536
• SMILES: C(=O)(Cc1cc(c(cc1)Cl)[N+](=O)[O-])O
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C8H6ClNO4/c9-6-2-1-5(4-8(11)12)3-7(6)10(13)14/h1-3H,4H2,(H,11,12)
• InChIKey: WUXCECMNMNJYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-nitrophenyl)acetic acid
• IUPAC Traditional name: (4-chloro-3-nitrophenyl)acetic acid
• Synonyms: 4-Chloro-3-nitrophenylacetic acid; (4-chloro-3-nitrophenyl)acetic acid

Database IDs

• CAS Number: 37777-68-7
• MDL Number: MFCD00016990
• PubChem SID: 162034482
• PubChem CID: 1501909

CALCULATED PROPERTIES

• Acid pKa: 2.98754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31889582
• LogD (pH = 7.4): -1.3210294
• Log P: 2.1550229
• Molar Refractivity: 48.4909 cm^3
• Polarizability: 18.487879 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%

DETAILS

MP Biomedicals - 05210740

MP Biomedicals Rare Chemical collection