2,2-difluoro-2H-1,3-benzodioxol-4-amine

• ChemBase ID: 97028
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: O1c2cccc(c2OC1(F)F)N
• Canonical SMILES: Nc1cccc2c1OC(O2)(F)F
• InChI: InChI=1S/C7H5F2NO2/c8-7(9)11-5-3-1-2-4(10)6(5)12-7/h1-3H,10H2
• InChIKey: RXIKYXZKSIARLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2H-1,3-benzodioxol-4-amine
• IUPAC Traditional name: 2,2-difluoro-1,3-benzodioxol-4-amine
• Synonyms: 4-Amino-2,2-difluoro-1,3-benzodioxole; 2,2-Difluoro-1,3-benzodioxol-4-amine; 2,3-(Difluoromethylenedioxy)aniline; 4-Amino-2,2-difluoro-1,3-benzodioxole 97+%; 4-AMino-2,2-difluoro-1,3-benzodioxole; 4-氨基-2,2-二氟-1,3-苯并二噁唑

Database IDs

• CAS Number: 106876-54-4
• MDL Number: MFCD00792416
• PubChem SID: 162083656
• PubChem CID: 2736891

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.159208
• LogD (pH = 7.4): 2.160284
• Log P: 2.1602976
• Molar Refractivity: 34.5952 cm^3
• Polarizability: 13.628698 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X
• UN Number: UN2810
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H312-H332-H315-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%; 97+%