3-bromo-4-nitrobenzoic acid

• ChemBase ID: 142741
• Molecular Formular: C7H4BrNO4
• Molecular Mass: 246.01496
• Monoisotopic Mass: 244.93236961
• SMILES: c1cc(c(cc1C(=O)O)Br)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1ccc(c(c1)Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H4BrNO4/c8-5-3-4(7(10)11)1-2-6(5)9(12)13/h1-3H,(H,10,11)
• InChIKey: KKPPNEJUUOQRLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-nitrobenzoic acid
• IUPAC Traditional name: 3-bromo-4-nitrobenzoic acid
• Synonyms: 3-Bromo-4-nitrobenzoic acid; 3-Bromo-4-nitrobenzoic acid; 3-溴-4-硝基苯甲酸

Database IDs

• CAS Number: 101420-81-9
• MDL Number: MFCD04117949
• PubChem SID: 162236967; 24884414
• PubChem CID: 16218087

CALCULATED PROPERTIES

• Acid pKa: 3.021074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.103766106
• LogD (pH = 7.4): -1.1324708
• Log P: 2.3395655
• Molar Refractivity: 47.2575 cm^3
• Polarizability: 17.745626 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-204 °C; 200-204°C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: O2NC6H3(Br)CO2H

DETAILS

Sigma Aldrich - 659304

Application
Substrate linked to a solid support via the carboxyl group which is used in a Bartoli synthesis of indoles.1
Packaging
1, 5 g in glass bottle