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

• ChemBase ID: 289647
• Molecular Formular: C8H6BrNO4
• Molecular Mass: 260.04154
• Monoisotopic Mass: 258.94801968
• SMILES: O=C(O)Cc1cc(Br)ccc1[N+](=O)[O-]
• Canonical SMILES: OC(=O)Cc1cc(Br)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H6BrNO4/c9-6-1-2-7(10(13)14)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: ZKKCLKYKTRUIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-nitrophenyl)acetic acid
• IUPAC Traditional name: (5-bromo-2-nitrophenyl)acetic acid
• Synonyms: 2-(5-Bromo-2-nitrophenyl)acetic acid

Database IDs

• CAS Number: 124840-61-5
• MDL Number: MFCD01096363
• PubChem SID: 180675178
• PubChem CID: 555991

CALCULATED PROPERTIES

• Acid pKa: 2.4486153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.60734093
• LogD (pH = 7.4): -1.1936064
• Log P: 2.319731
• Molar Refractivity: 51.3089 cm^3
• Polarizability: 19.538706 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%