2-acetyl-3,6-difluorobenzoic acid

• ChemBase ID: 96984
• Molecular Formular: C9H6F2O3
• Molecular Mass: 200.1389464
• Monoisotopic Mass: 200.02850049
• SMILES: O=C(c1c(c(ccc1F)F)C(=O)C)O
• Canonical SMILES: OC(=O)c1c(F)ccc(c1C(=O)C)F
• InChI: InChI=1S/C9H6F2O3/c1-4(12)7-5(10)2-3-6(11)8(7)9(13)14/h2-3H,1H3,(H,13,14)
• InChIKey: IHGWIRJWNPNDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-3,6-difluorobenzoic acid
• IUPAC Traditional name: 2-acetyl-3,6-difluorobenzoic acid
• Synonyms: 2-Acetyl-3,6-difluorobenzoic acid; 2-Acetyl-3,6-difluorobenzoic acid; 2-乙酰基-3,6-二氟苯甲酸

Database IDs

• CAS Number: 319457-34-6
• EC Number: None
• MDL Number: MFCD00800682
• PubChem SID: 162083618
• PubChem CID: 2769396

CALCULATED PROPERTIES

• Acid pKa: 3.048166
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9446042
• LogD (pH = 7.4): -1.9947075
• Log P: 1.4738802
• Molar Refractivity: 44.1498 cm^3
• Polarizability: 16.032497 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-88°C; 83-88°C

Safety Information

• Storage Warning: Irritant
• 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: 98%