3,6-dichloro-2-fluorobenzoic acid

• ChemBase ID: 297007
• Molecular Formular: C7H3Cl2FO2
• Molecular Mass: 209.0019232
• Monoisotopic Mass: 207.94941292
• SMILES: c1cc(c(c(c1Cl)C(=O)O)F)Cl
• Canonical SMILES: Clc1ccc(c(c1F)C(=O)O)Cl
• InChI: InChI=1S/C7H3Cl2FO2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)
• InChIKey: GPDYPRHGLQZRIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dichloro-2-fluorobenzoic acid
• IUPAC Traditional name: 3,6-dichloro-2-fluorobenzoic acid
• Synonyms: 3,6-Dichloro-2-fluorobenzoic acid; 3,6-二氯-2-氟苯甲酸, JRD

Database IDs

• MDL Number: MFCD09025382
• PubChem SID: 180682538
• PubChem CID: 46737548

CALCULATED PROPERTIES

• Acid pKa: 2.119458
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16618305
• LogD (pH = 7.4): -0.5402135
• Log P: 2.98162
• Molar Refractivity: 43.1402 cm^3
• Polarizability: 16.41923 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-153°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%