2,5-dichloro-3-nitrobenzoic acid

• ChemBase ID: 52375
• Molecular Formular: C7H3Cl2NO4
• Molecular Mass: 236.00902
• Monoisotopic Mass: 234.94391294
• SMILES: C(=O)(c1c(c(cc(c1)Cl)[N+](=O)[O-])Cl)O
• Canonical SMILES: Clc1cc([N+](=O)[O-])c(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C7H3Cl2NO4/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14/h1-2H,(H,11,12)
• InChIKey: AUAXYMOBWXOEQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-3-nitrobenzoic acid
• IUPAC Traditional name: dinoben
• Synonyms: 2,5-Dichloro-3-nitrobenzoic acid; 2,5-Dichloro-3-nitrobenzoic acid; 2,5-二氯-3-硝基苯甲酸

Database IDs

• CAS Number: 88-86-8
• EC Number: 201-862-2
• MDL Number: MFCD00014691
• Beilstein Number: 1976119
• PubChem SID: 24866894; 162057138
• PubChem CID: 6951

CALCULATED PROPERTIES

• Acid pKa: 2.3563483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21543458
• LogD (pH = 7.4): -0.73747635
• Log P: 2.7789023
• Molar Refractivity: 49.2443 cm^3
• Polarizability: 18.673433 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216-220 °C(lit.); 218-222°C; 224-226°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: DG7875000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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; H315-H319-H335-H303
• 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: 98%; 98+%
• Linear Formula: Cl2C6H2(NO2)CO2H

DETAILS

Sigma Aldrich - 429848

Packaging
1, 5 g in glass bottle