2,6-dichloro-3-nitrobenzoic acid

• ChemBase ID: 70895
• Molecular Formular: C7H3Cl2NO4
• Molecular Mass: 236.00902
• Monoisotopic Mass: 234.94391294
• SMILES: C(=O)(c1c(c(ccc1Cl)[N+](=O)[O-])Cl)O
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1Cl)C(=O)O)Cl
• InChI: InChI=1S/C7H3Cl2NO4/c8-3-1-2-4(10(13)14)6(9)5(3)7(11)12/h1-2H,(H,11,12)
• InChIKey: PCIHIUCCINHORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-nitrobenzoic acid
• IUPAC Traditional name: 2,6-dichloro-3-nitrobenzoic acid
• Synonyms: 2,6-Dichloro-3-nitrobenzoic acid; 2,6-Dichloro-3-nitrobenzoic acid; 2,6-二氯-3-硝基苯甲酸

Database IDs

• CAS Number: 55775-97-8
• MDL Number: MFCD00075422
• PubChem SID: 162036603; 24861632
• PubChem CID: 350623

CALCULATED PROPERTIES

• Acid pKa: 1.5490241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.61109024
• LogD (pH = 7.4): -0.7484994
• Log P: 2.7789023
• Molar Refractivity: 49.2443 cm^3
• Polarizability: 18.695625 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-158 °C(lit.); 152-158°C

Safety Information

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

Product Information

• Purity: 95+%; 96%; 97%
• Linear Formula: Cl2C6H2(NO2)CO2H

DETAILS

Sigma Aldrich - 348899

Packaging
5 g in glass bottle