4-chloro-3,5-dinitrobenzoic acid

• ChemBase ID: 68534
• Molecular Formular: C7H3ClN2O6
• Molecular Mass: 246.56152
• Monoisotopic Mass: 245.96796351
• SMILES: C(=O)(c1cc(c(c(c1)[N+](=O)[O-])Cl)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1Cl)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C7H3ClN2O6/c8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16/h1-2H,(H,11,12)
• InChIKey: PCTFIHOVQYYAMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3,5-dinitrobenzoic acid
• IUPAC Traditional name: 4-chloro-3,5-dinitrobenzoic acid
• Synonyms: 3,5-Dinitro-4-chlorobenzoic acid; 4-Chloro-3,5-dinitrobenzoic acid; 4-Chloro-3,5-dinitrobenzoic acid; 4-氯-3,5-二硝基苯甲酸

Database IDs

• CAS Number: 118-97-8
• EC Number: 204-290-1
• MDL Number: MFCD00007080
• Beilstein Number: 668253
• PubChem SID: 24892652; 162034265
• PubChem CID: 8377

CALCULATED PROPERTIES

• Acid pKa: 3.0277145
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.32241064
• LogD (pH = 7.4): -1.3563666
• Log P: 2.1148417
• Molar Refractivity: 50.76 cm^3
• Polarizability: 18.824455 Å^3
• Polar Surface Area: 123.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-162 °C(lit.); 159-162°C; 159-162°C
• Boiling Point: 315°C; 315°C
• Flash Point: 186°C; 186°C(367°F)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Explosive (E); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 2-36/38; 36/37/38
• Safety Statements: 26-35; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%; 99%
• Linear Formula: ClC6H2(NO2)2CO2H

DETAILS

Sigma Aldrich - C38907

Packaging
25, 100 g in glass bottle