2-chloro-4-nitrobenzoic acid

• ChemBase ID: 69488
• Molecular Formular: C7H4ClNO4
• Molecular Mass: 201.56396
• Monoisotopic Mass: 200.98288529
• SMILES: C(=O)(c1c(cc(cc1)[N+](=O)[O-])Cl)O
• Canonical SMILES: OC(=O)c1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H4ClNO4/c8-6-3-4(9(12)13)1-2-5(6)7(10)11/h1-3H,(H,10,11)
• InChIKey: QAYNSPOKTRVZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-nitrobenzoic acid
• IUPAC Traditional name: 2-chloro-4-nitrobenzoic acid
• Synonyms: 2-Chloro-4-nitrobenzoic acid; 2-Chloro-4-nitrobenzoic acid; 2-氯-4-硝基苯甲酸

Database IDs

• CAS Number: 99-60-5
• EC Number: 202-771-0
• MDL Number: MFCD00007209
• Beilstein Number: 1912836
• PubChem SID: 24892823; 162035214; 24855355
• PubChem CID: 7448

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.3462136
• Log P: 2.1748576
• Molar Refractivity: 44.4395 cm^3
• Polarizability: 16.65395 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.161179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.94807744

PROPERTIES

Physical Property

• Melting Point: 136-140 °C; 136-140 °C(lit.); 140-144°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: DG5425000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 37/38-41
• Safety Statements: 26-36; 26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H318-H315-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280A-P305+P351+P338-P337+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (HPLC); 95+%; 97%; 98%
• Grade: technical
• Linear Formula: ClC6H3(NO2)CO2H

DETAILS

Sigma Aldrich - C59602

Packaging
100, 500 g in poly bottle
5 g in glass bottle