2,2-difluoro-2H-1,3-benzodioxole-5-carbonyl chloride

• ChemBase ID: 8939
• Molecular Formular: C8H3ClF2O3
• Molecular Mass: 220.5574264
• Monoisotopic Mass: 219.97387808
• SMILES: c1(ccc2c(c1)OC(O2)(F)F)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C8H3ClF2O3/c9-7(12)4-1-2-5-6(3-4)14-8(10,11)13-5/h1-3H
• InChIKey: TWAYOQDEKAESKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2H-1,3-benzodioxole-5-carbonyl chloride
• IUPAC Traditional name: 2,2-difluoro-1,3-benzodioxole-5-carbonyl chloride
• Synonyms: 2,2-Difluoro-1,3-benzodioxole-5-carbonyl chloride; 5-(Chlorocarbonyl)-2,2-difluoro-1,3-benzodioxole; 3,4-(Difluoromethylenedioxy)benzoyl chloride

Database IDs

• CAS Number: 127163-51-3
• MDL Number: MFCD01631475
• PubChem SID: 160972246
• PubChem CID: 2774064

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1801362
• LogD (pH = 7.4): 3.1801362
• Log P: 3.1801362
• Molar Refractivity: 41.0095 cm^3
• Polarizability: 16.412678 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5095

Safety Information

• Storage Warning: Corrosive/Store under Argon/Store at -20°C; KEEP COLD, CORROSIVE
• TSCA Listed: false