2,4-dichloro-5-fluoro-3-nitrobenzoic acid

• ChemBase ID: 14971
• Molecular Formular: C7H2Cl2FNO4
• Molecular Mass: 253.9994832
• Monoisotopic Mass: 252.93449113
• SMILES: c1(c(c(c(c(c1)C(=O)O)Cl)[N+](=O)[O-])Cl)F
• Canonical SMILES: [O-][N+](=O)c1c(Cl)c(cc(c1Cl)F)C(=O)O
• InChI: InChI=1S/C7H2Cl2FNO4/c8-4-2(7(12)13)1-3(10)5(9)6(4)11(14)15/h1H,(H,12,13)
• InChIKey: PCSAPCNEJUEIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-fluoro-3-nitrobenzoic acid
• IUPAC Traditional name: 2,4-dichloro-5-fluoro-3-nitrobenzoic acid
• Synonyms: 2,4-Dichloro-5-fluoro-3-nitrobenzoic acid; 2,4-Dichloro-5-fluoro-3-nitrobenzoic acid; 3-Carboxy-2,6-dichloro-5-fluoronitrobenzene; 2,4-Dichloro-5-fluoro-3-nitrobenzoic acid 99%; 2,4-二氯-5-氟-3-硝基苯甲酸

Database IDs

• CAS Number: 106809-14-7
• MDL Number: MFCD03427137
• PubChem SID: 160978278; 24879356
• PubChem CID: 2734259

CALCULATED PROPERTIES

• Acid pKa: 2.5263147
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.054026186
• LogD (pH = 7.4): -0.58864194
• Log P: 2.9216042
• Molar Refractivity: 50.4649 cm^3
• Polarizability: 18.627138 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190-194°C; 193-197 °C(lit.); 193-197°C; 193-197°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6HCl2FNO2COOH

DETAILS

Sigma Aldrich - 553867

Packaging
5, 25 g in glass bottle