2-(4-bromo-2-nitrophenyl)acetic acid

• ChemBase ID: 89928
• Molecular Formular: C8H6BrNO4
• Molecular Mass: 260.04154
• Monoisotopic Mass: 258.94801968
• SMILES: O=C(Cc1ccc(cc1[N+](=O)[O-])Br)O
• Canonical SMILES: OC(=O)Cc1ccc(cc1[N+](=O)[O-])Br
• InChI: InChI=1S/C8H6BrNO4/c9-6-2-1-5(3-8(11)12)7(4-6)10(13)14/h1-2,4H,3H2,(H,11,12)
• InChIKey: LBZPHZBNFDOCCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-2-nitrophenyl)acetic acid
• IUPAC Traditional name: (4-bromo-2-nitrophenyl)acetic acid
• Synonyms: 4-Bromo-2-nitrophenylacetic acid; 4-Bromo-2-nitrophenylacetic acid 97%; 2-(4-BROMO-2-NITROPHENYL)ACETIC ACID; 4-溴-2-硝基苯乙酸

Database IDs

• CAS Number: 6127/11/3; 6127-11-3
• MDL Number: MFCD05663950
• PubChem SID: 162076783
• PubChem CID: 271551

CALCULATED PROPERTIES

• Acid pKa: 2.4734828
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58857054
• LogD (pH = 7.4): -1.1926742
• Log P: 2.319731
• Molar Refractivity: 51.3089 cm^3
• Polarizability: 19.539001 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156-160°C; 159-162°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%; 98%