2-chloro-3-nitrobenzoic acid

• ChemBase ID: 67418
• Molecular Formular: C7H4ClNO4
• Molecular Mass: 201.56396
• Monoisotopic Mass: 200.98288529
• SMILES: C(=O)(c1c(c(ccc1)[N+](=O)[O-])Cl)O
• Canonical SMILES: OC(=O)c1cccc(c1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H4ClNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)
• InChIKey: JRQDVRIQJJPHEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-nitrobenzoic acid
• IUPAC Traditional name: 2-chloro-3-nitrobenzoic acid
• Synonyms: 2-Chloro-3-nitrobenzoic acid; 2-Chloro-3-nitrobenzoic acid; 2-氯-3-硝基苯甲酸

Database IDs

• CAS Number: 3970-35-2
• EC Number: 223-590-3
• MDL Number: MFCD00007069
• Beilstein Number: 645427
• PubChem SID: 24855353; 162033153; 24848494
• PubChem CID: 19870

CALCULATED PROPERTIES

• Acid pKa: 2.5462775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.67704564
• LogD (pH = 7.4): -1.3345051
• Log P: 2.1748576
• Molar Refractivity: 44.4395 cm^3
• Polarizability: 16.68032 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-186°C; 183-187 °C; 183-187 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 95+%; 98%; 99%
• Grade: purum
• Linear Formula: ClC6H3(NO2)CO2H

DETAILS

Sigma Aldrich - 141208

Application
Used in a microwave-promoted Ulmann condensation with 2-aminopyridines.1
Packaging
25 g in poly bottle
5 g in glass bottle