2-chloro-3,6-difluorobenzoic acid

• ChemBase ID: 7283
• Molecular Formular: C7H3ClF2O2
• Molecular Mass: 192.5473264
• Monoisotopic Mass: 191.97896346
• SMILES: c1cc(c(c(c1F)Cl)C(=O)O)F
• Canonical SMILES: Fc1ccc(c(c1Cl)C(=O)O)F
• InChI: InChI=1S/C7H3ClF2O2/c8-6-4(10)2-1-3(9)5(6)7(11)12/h1-2H,(H,11,12)
• InChIKey: COWJYTLVSFKOPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,6-difluorobenzoic acid
• IUPAC Traditional name: 2-chloro-3,6-difluorobenzoic acid
• Synonyms: 2-Chloro-3,6-difluorobenzoic acid; 2-Chloro-3,6-difluorobenzoic acid; 2-氯-3,6-二氟苯甲酸

Database IDs

• CAS Number: 287172-74-1
• EC Number: 000-000-0
• MDL Number: MFCD01631441
• PubChem SID: 160970590
• PubChem CID: 2773530

CALCULATED PROPERTIES

• Acid pKa: 1.997453
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.694628
• LogD (pH = 7.4): -1.0034136
• Log P: 2.5202773
• Molar Refractivity: 38.5518 cm^3
• Polarizability: 14.314145 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C; 126-128°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%