3-chloro-2-nitrobenzoic acid

• ChemBase ID: 53669
• Molecular Formular: C7H4ClNO4
• Molecular Mass: 201.56396
• Monoisotopic Mass: 200.98288529
• SMILES: C(=O)(c1c(c(ccc1)Cl)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1c(Cl)cccc1C(=O)O
• InChI: InChI=1S/C7H4ClNO4/c8-5-3-1-2-4(7(10)11)6(5)9(12)13/h1-3H,(H,10,11)
• InChIKey: VCHSXYHBMFKRBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4771-47-5
• EC Number: 225-313-1
• MDL Number: MFCD00007087
• Beilstein Number: 2109828
• PubChem SID: 162058432; 24856678
• PubChem CID: 20902

CALCULATED PROPERTIES

• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 1.4970405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2288042
• LogD (pH = 7.4): -1.3527766
• Log P: 2.1748576
• Molar Refractivity: 44.4395 cm^3
• Polarizability: 16.667418 Å^3

PROPERTIES

Physical Property

• Melting Point: 234-240°C; 237°C; 237-239 °C(lit.)
• Hydrophobicity(logP): 1.815

Safety Information

• Storage Warning: Irritant; IRRITANT-HARMFUL
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• 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%; 97%
• Linear Formula: ClC6H3(NO2)CO2H

DETAILS

MP Biomedicals - 05223430

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 275883

Packaging
1 g in glass bottle