4-(bromomethyl)-3-nitrobenzoic acid

• ChemBase ID: 59365
• Molecular Formular: C8H6BrNO4
• Molecular Mass: 260.04154
• Monoisotopic Mass: 258.94801968
• SMILES: c1(c(ccc(c1)C(=O)O)CBr)[N+](=O)[O-]
• Canonical SMILES: BrCc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C8H6BrNO4/c9-4-6-2-1-5(8(11)12)3-7(6)10(13)14/h1-3H,4H2,(H,11,12)
• InChIKey: QMAHVAFURJBOFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(bromomethyl)-3-nitrobenzoic acid
• Synonyms: 4-Bromomethyl-3-nitrobenzoic acid; 4-(Bromomethyl)-3-nitrobenzoic acid; alpha-Bromo-3-nitro-p-toluic acid; 4-溴甲基-3-硝基苯甲酸

Database IDs

• CAS Number: 55715-03-2
• MDL Number: MFCD00216575
• Beilstein Number: 1970939
• PubChem SID: 162064128; 24850546; 24866507
• PubChem CID: 132386

CALCULATED PROPERTIES

• Acid pKa: 3.4665272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31971952
• LogD (pH = 7.4): -1.0415642
• Log P: 2.3435502
• Molar Refractivity: 52.4851 cm^3
• Polarizability: 19.430069 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-130 °C(lit.); 128-133°C; 134-140 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥97.0% (HPLC); 97%
• Grade: purum
• Linear Formula: BrCH2C6H3(NO2)CO2H

DETAILS

Sigma Aldrich - 423564

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 17604

Other Notes
Photolabile Nbb handle employed in solid-phase peptide synthesis1