Home > Compound List > Compound details
106876-54-4 molecular structure
click picture or here to close

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

ChemBase ID: 97028
Molecular Formular: C7H5F2NO2
Molecular Mass: 173.1169064
Monoisotopic Mass: 173.02883485
SMILES and InChIs

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

Cite this record

CBID:97028 http://www.chembase.cn/molecule-97028.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
106876-54-4
MDL Number
MFCD00792416
PubChem SID
162083656
PubChem CID
2736891

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736891 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.159208  LogD (pH = 7.4) 2.160284 
Log P 2.1602976  Molar Refractivity 34.5952 cm3
Polarizability 13.628698 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Toxic/Harmful/Irritant/Light Sensitive/Keep Cold expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2810 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301-H312-H332-H315-H319 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
Purity
97% expand Show data source
97+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle