2-(4-bromophenyl)-5-nitrobenzoic acid

• ChemBase ID: 41994
• Molecular Formular: C13H8BrNO4
• Molecular Mass: 322.11092
• Monoisotopic Mass: 320.96366974
• SMILES: c1c(ccc(c1)c1c(cc(cc1)[N+](=O)[O-])C(=O)O)Br
• Canonical SMILES: Brc1ccc(cc1)c1ccc(cc1C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C13H8BrNO4/c14-9-3-1-8(2-4-9)11-6-5-10(15(18)19)7-12(11)13(16)17/h1-7H,(H,16,17)
• InChIKey: WLKHAJFGWSZCJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-5-nitrobenzoic acid
• IUPAC Traditional name: 2-(4-bromophenyl)-5-nitrobenzoic acid
• Synonyms: 4'-Bromo-4-nitro[1,1'-biphenyl]-2-carboxylic acid

Database IDs

• MDL Number: MFCD08056652
• PubChem SID: 162046757
• PubChem CID: 18526027

CALCULATED PROPERTIES

• Acid pKa: 3.3050723
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8087505
• LogD (pH = 7.4): 0.5617693
• Log P: 3.986791
• Molar Refractivity: 73.3979 cm^3
• Polarizability: 28.286995 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223 °C; 221-223°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%