2,2-difluoro-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 96581
• Molecular Formular: C7H5F2NO2
• Molecular Mass: 173.1169064
• Monoisotopic Mass: 173.02883485
• SMILES: O1c2ccc(cc2OC1(F)F)N
• Canonical SMILES: Nc1ccc2c(c1)OC(O2)(F)F
• InChI: InChI=1S/C7H5F2NO2/c8-7(9)11-5-2-1-4(10)3-6(5)12-7/h1-3H,10H2
• InChIKey: CVYQRDKVWVBOFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: 2,2-difluoro-1,3-benzodioxol-5-amine
• Synonyms: 2,2-difluoro-1,3-benzodioxol-5-amine; 2,2-Difluoro-1,3-benzodioxol-5-amine; 5-Amino-2,2-difluoro-1,3-benzodioxole 98%; 3,4-[(Difluoromethylene)dioxy]aniline; 5-Amino-2,2-difluoro-1,3-benzodioxole; 5-氨基-2,2-二氟-1,3-苯并二噁唑

Database IDs

• CAS Number: 1544-85-0
• EC Number: 000-000-0
• MDL Number: MFCD00190144
• Beilstein Number: 1343593
• PubChem SID: 162083230
• PubChem CID: 2736893

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1547058
• LogD (pH = 7.4): 2.1602268
• Log P: 2.1602976
• Molar Refractivity: 34.5952 cm^3
• Polarizability: 13.626799 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-97°C/12mm; 95-97°C/12mm
• Flash Point: 85°C
• Refractive Index: 1.499; 1.4990
• Hydrophobicity(logP): 2.576

Safety Information

• Storage Warning: Light Sensitive; Toxic/Harmful/Light Sensitive
• 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: 95%; 97+%