2,2-difluoro-2H-1,3-benzodioxole-5-carbaldehyde

• ChemBase ID: 97428
• Molecular Formular: C8H4F2O3
• Molecular Mass: 186.1123664
• Monoisotopic Mass: 186.01285043
• SMILES: O1C(Oc2cc(ccc12)C=O)(F)F
• Canonical SMILES: O=Cc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C8H4F2O3/c9-8(10)12-6-2-1-5(4-11)3-7(6)13-8/h1-4H
• InChIKey: GGERGLKEDUUSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2H-1,3-benzodioxole-5-carbaldehyde
• IUPAC Traditional name: 2,2-difluoro-1,3-benzodioxole-5-carbaldehyde
• Synonyms: 2,2-Difluorobenzo[d][1,3]dioxole-5-carbaldehyde; 2,2-Difluoro-5-formyl-1,3-benzodioxole; 3,4-(Difluoromethylenedioxy)benzaldehyde; 1,2-(Difluoromethylenedioxy)-4-formylbenzene; 2,2-Difluoro-1,3-benzodioxole-5-carboxaldehyde 98%; 2,2-Difluoro-1,3-benzodioxole-5-carboxaldehyde; 2,2-Difluoro-5-formylbenzodioxole; 2,2-Difluoro-1,3-benzodioxole-5-carboxaldehyde; 2,2-二氟-1,3-苯并二噁茂-5-甲醛; 2,2-二氟-5-甲酰苯并二噁茂; 2,2-二氟-1,3-苯并二噁茂-5-甲醛

Database IDs

• CAS Number: 656-42-8
• MDL Number: MFCD00792420
• Beilstein Number: 1369253
• PubChem SID: 162084035; 24881508
• PubChem CID: 2736973

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: 14.423414 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103-105°C/20mm; 103-105°C/20mm; 202-203 °C(lit.)
• Flash Point: 204.8 °F; 96 °C; 96°C
• Density: 1.399; 1.422; 1.422 g/mL at 25 °C(lit.)
• Refractive Index: 1.499; 1.4990; n20/D 1.5000(lit.)

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H4F2O3

DETAILS

Sigma Aldrich - 594423

Packaging
1, 5 g in glass bottle