2,2-difluoro-2H-1,3-benzodioxole-4-carbaldehyde

• ChemBase ID: 8979
• Molecular Formular: C8H4F2O3
• Molecular Mass: 186.1123664
• Monoisotopic Mass: 186.01285043
• SMILES: c1cc(c2c(c1)OC(O2)(F)F)C=O
• Canonical SMILES: O=Cc1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C8H4F2O3/c9-8(10)12-6-3-1-2-5(4-11)7(6)13-8/h1-4H
• InChIKey: NIBFJPXGNVPNHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2H-1,3-benzodioxole-4-carbaldehyde
• IUPAC Traditional name: 2,2-difluoro-1,3-benzodioxole-4-carbaldehyde
• Synonyms: 2,2-Difluoro-4-formylbenzodioxole; 2,2-Difluorobenzodioxole-4-carboxaldehyde 98%; 2,2-Difluoro-4-formyl-1,3-benzodioxole; 2,2-Difluoro-1,3-benzodioxole-4-carboxaldehyde; 2,2-Difluoro-1,3-benzodioxole-4-carboxaldehyde; 2,2-二氟-1,3-苯并间二氧-4-甲醛

Database IDs

• CAS Number: 119895-68-0
• EC Number: None
• MDL Number: MFCD00792419
• PubChem SID: 160972286
• PubChem CID: 2736970

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.701726
• LogD (pH = 7.4): 2.701726
• Log P: 2.701726
• Molar Refractivity: 36.4788 cm^3
• Polarizability: 14.425686 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62-64°C
• Flash Point: 91.1°C
• Refractive Index: 1.4955

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Moisture Sensitive/Store under Argon/Store at -20°C
• 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%; 98%