2,2-difluoro-2H-1,3-benzodioxole-5-carboxylic acid

• ChemBase ID: 97325
• Molecular Formular: C8H4F2O4
• Molecular Mass: 202.1117664
• Monoisotopic Mass: 202.00776505
• SMILES: O1c2ccc(cc2OC1(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C8H4F2O4/c9-8(10)13-5-2-1-4(7(11)12)3-6(5)14-8/h1-3H,(H,11,12)
• InChIKey: VJLDRFCNFNQTTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2H-1,3-benzodioxole-5-carboxylic acid
• IUPAC Traditional name: 2,2-difluoro-1,3-benzodioxole-5-carboxylic acid
• Synonyms: 5-Carboxy-2,2-difluoro-1,3-benzodioxole; 2,2-Difluoro-1,3-benzodioxole-5-carboxylic acid 98%; 2,2-DIFLUORO-1,3-BENZODIOXOLE-5-CARBOXYLIC ACID; 2,2-Difluoro-1,3-benzodioxole-5-carboxylic acid; 2,2-二氟-1,3-苯并二噁茂-5-羧酸

Database IDs

• CAS Number: 656-46-2
• MDL Number: MFCD00792417
• PubChem SID: 162083935
• PubChem CID: 608772

CALCULATED PROPERTIES

• Acid pKa: 3.9998035
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1371362
• LogD (pH = 7.4): -0.51237607
• Log P: 2.6468067
• Molar Refractivity: 37.151 cm^3
• Polarizability: 14.997384 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-157°C; 154-157°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: 97+%; 98%