5-chloro-2-nitrobenzoic acid

• ChemBase ID: 70593
• Molecular Formular: C7H4ClNO4
• Molecular Mass: 201.56396
• Monoisotopic Mass: 200.98288529
• SMILES: C(=O)(c1c(ccc(c1)Cl)[N+](=O)[O-])O
• Canonical SMILES: Clc1ccc(c(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H4ClNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)
• InChIKey: ZKUYSJHXBFFGPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-nitrobenzoic acid
• IUPAC Traditional name: 2-nitro-5-chlorobenzoic acid
• Synonyms: 5-Chloro-2-nitrobenzoic acid; 5-Chloro-2-nitrobenzoic acid; 5-Chloro-2-nitrobenzoic acid 98%; 5-氯-2-硝基苯甲酸

Database IDs

• CAS Number: 2516-95-2
• EC Number: 219-738-1
• MDL Number: MFCD00007290
• Beilstein Number: 1963952
• PubChem SID: 24892828; 162036308
• PubChem CID: 17286

CALCULATED PROPERTIES

• Acid pKa: 1.4557971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.238813
• LogD (pH = 7.4): -1.3529425
• Log P: 2.1748576
• Molar Refractivity: 44.4395 cm^3
• Polarizability: 16.641258 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136-140°C; 136-140°C; 137-139 °C; 137-139 °C(lit.)
• Flash Point: >100°C; 100 °C; 212 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-37/38-41-50/53; 36/37/38
• Safety Statements: 26-36/37/39-60-61; 26-37
• 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
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥95.0% (HPLC); 95+%; 98%; 99%
• Grade: purum
• Linear Formula: ClC6H3(NO2)CO2H

DETAILS

Sigma Aldrich - C60201

Packaging
100 g in poly bottle