2-(4-chloro-3-nitrobenzoyl)benzoic acid

• ChemBase ID: 85593
• Molecular Formular: C14H8ClNO5
• Molecular Mass: 305.67002
• Monoisotopic Mass: 305.00910004
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)c1ccccc1C(=O)O)Cl)[O-]
• Canonical SMILES: O=C(c1ccccc1C(=O)O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C14H8ClNO5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)
• InChIKey: RITAQDHCJBLSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-nitrobenzoyl)benzoic acid
• IUPAC Traditional name: 2-(4-chloro-3-nitrobenzoyl)benzoic acid
• Synonyms: 4'-Chloro-3'-nitrobenzophenone-2-carboxylic acid; 2-(4-chloro-3-nitrobenzoyl)benzoic acid; 2-(4-Chloro-3-nitrobenzoyl)benzoic acid; 2-(4-氯-3-硝基苯甲酰)苯甲酸

Database IDs

• CAS Number: 85-54-1
• EC Number: 201-613-8
• MDL Number: MFCD00007082
• PubChem SID: 162072709; 24851747
• PubChem CID: 66562

CALCULATED PROPERTIES

• Acid pKa: 3.4292197
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5746036
• LogD (pH = 7.4): 0.23886801
• Log P: 3.6342106
• Molar Refractivity: 75.015 cm^3
• Polarizability: 28.19216 Å^3
• Polar Surface Area: 97.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-201 °C(lit.); 198-201°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H3(NO2)COC6H4CO2H

DETAILS

Sigma Aldrich - 196266

Packaging
1 g in glass bottle
5 g in poly bottle