2-nitrobenzoic acid

• ChemBase ID: 70252
• Molecular Formular: C7H5NO4
• Molecular Mass: 167.1189
• Monoisotopic Mass: 167.02185765
• SMILES: C(=O)(c1c(cccc1)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C7H5NO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)
• InChIKey: SLAMLWHELXOEJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrobenzoic acid
• IUPAC Traditional name: 2-nitrobenzoic acid
• Synonyms: 2-Nitrobenzoic acid; 2-Nitrobenzoic acid; o-NITROBENZOIC ACID; 2-Nitrobenzoic acid; 2-硝基苯甲酸

Database IDs

• CAS Number: 552-16-9
• EC Number: 209-004-9
• MDL Number: MFCD00007137
• Beilstein Number: 1910632
• Merck Index: 146589
• PubChem SID: 162035975; 24886461; 24847794; 24886460
• PubChem CID: 11087

CALCULATED PROPERTIES

• Acid pKa: 1.675524
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.780612
• LogD (pH = 7.4): -1.9558924
• Log P: 1.570813
• Molar Refractivity: 39.6347 cm^3
• Polarizability: 14.6576185 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-148 °C; 146-148 °C(lit.); 146-149°C
• Density: 1.58

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• RTECS: DH5050000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-68
• Safety Statements: 26; 26-36/37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H341-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥85% (HPLC); ≥97.0% (HPLC); 95%; 95+%; 98%
• Grade: purum; technical
• Linear Formula: O2NC6H4CO2H

DETAILS

MP Biomedicals - 02155854

(2-Nitrobenzoic acid) Purity: 98% Crystalline

MP Biomedicals - 05210313

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02155855

(2-Nitrobenzoic acid) Purity: 95% Crystalline

Sigma Aldrich - 127698

Application
NH2-protecting reagent.
Packaging
100, 500 g in poly bottle
5 g in glass bottle