4-chloro-2-nitrobenzoic acid

• ChemBase ID: 69567
• Molecular Formular: C7H4ClNO4
• Molecular Mass: 201.56396
• Monoisotopic Mass: 200.98288529
• SMILES: C(=O)(c1c(cc(cc1)Cl)[N+](=O)[O-])O
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C7H4ClNO4/c8-4-1-2-5(7(10)11)6(3-4)9(12)13/h1-3H,(H,10,11)
• InChIKey: JAHIPDTWWVYVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-nitrobenzoic acid
• IUPAC Traditional name: 2-nitro-4-chlorobenzoic acid
• Synonyms: 4-Chloro-2-nitrobenzoic acid; 2-Carboxy-5-chloronitrobenzene; 4-Chloro-2-nitrobenzoic acid; 4-氯-2-硝基苯甲酸

Database IDs

• CAS Number: 6280-88-2
• EC Number: 228-483-5
• MDL Number: MFCD00007214
• Beilstein Number: 2051370
• PubChem SID: 162035293; 24892824
• PubChem CID: 80475

CALCULATED PROPERTIES

• Acid pKa: 1.6747236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1768363
• LogD (pH = 7.4): -1.3518528
• Log P: 2.1748576
• Molar Refractivity: 44.4395 cm^3
• Polarizability: 16.643133 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-143 °C; 141-143 °C(lit.); 142-144°C; 142-146°C
• Flash Point: >100°C; >100°C(212°F)

Safety Information

• Storage Warning: IRRITANT; 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: ≥95.0% (HPLC); 95+%; 97%
• Grade: purum
• Linear Formula: ClC6H3(NO2)CO2H

DETAILS

Sigma Aldrich - C59807

Packaging
25 g in poly bottle
5 g in glass bottle