methyl 2,2-difluoro-2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 65494
• Molecular Formular: C9H6F2O4
• Molecular Mass: 216.1383464
• Monoisotopic Mass: 216.02341511
• SMILES: O1C(Oc2c1ccc(c2)C(=O)OC)(F)F
• Canonical SMILES: COC(=O)c1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C9H6F2O4/c1-13-8(12)5-2-3-6-7(4-5)15-9(10,11)14-6/h2-4H,1H3
• InChIKey: MYEOSTSAKCEVAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2-difluoro-2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: methyl 2,2-difluoro-1,3-benzodioxole-5-carboxylate
• Synonyms: 2,2-Difluoro-benzo[1,3]dioxole-5-carboxylic acid methyl ester; Methyl 2,2-difluorobenzo[d][1,3]dioxole-5-carboxylate

Database IDs

• CAS Number: 773873-95-3
• MDL Number: MFCD06203771
• PubChem SID: 162031233
• PubChem CID: 59129261

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9927006
• LogD (pH = 7.4): 2.9927006
• Log P: 2.9927006
• Molar Refractivity: 41.9201 cm^3
• Polarizability: 16.99377 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%