2-chloro-5-nitrobenzoic acid

• ChemBase ID: 70210
• Molecular Formular: C7H4ClNO4
• Molecular Mass: 201.56396
• Monoisotopic Mass: 200.98288529
• SMILES: C(=O)(c1c(ccc(c1)[N+](=O)[O-])Cl)O
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C7H4ClNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: QUEKGYQTRJVEQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-nitrobenzoic acid
• IUPAC Traditional name: 2-chloro-5-nitrobenzoic acid
• Synonyms: 2-Chloro-5-nitrobenzoic acid; 2-Chloro-5-nitrobenzoic acid; 2-氯-5-硝基苯甲酸

Database IDs

• CAS Number: 2516-96-3
• EC Number: 219-739-7
• MDL Number: MFCD00007294
• Beilstein Number: 1877474
• PubChem SID: 24847646; 162035933
• PubChem CID: 17287

CALCULATED PROPERTIES

• Acid pKa: 2.4761345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.73142695
• LogD (pH = 7.4): -1.337445
• Log P: 2.1748576
• Molar Refractivity: 44.4395 cm^3
• Polarizability: 16.654156 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-168 °C; 165-168 °C(lit.); 166-168°C
• Flash Point: >100°C(212°F)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-37/38-41-50; 36/37/38
• Safety Statements: 26-37; 26-39-61
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H400; H315-H319-H335
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95+%; 97%; 98%; 98+%
• Grade: purum
• Linear Formula: ClC6H3(NO2)CO2H

DETAILS

MP Biomedicals - 05201789

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 125113

Packaging
5, 100, 500 g in glass bottle