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1544-85-0 molecular structure
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2,2-difluoro-2H-1,3-benzodioxol-5-amine

ChemBase ID: 96581
Molecular Formular: C7H5F2NO2
Molecular Mass: 173.1169064
Monoisotopic Mass: 173.02883485
SMILES and InChIs

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

Cite this record

CBID:96581 http://www.chembase.cn/molecule-96581.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1544-85-0
EC Number
000-000-0
MDL Number
MFCD00190144
Beilstein Number
1343593
PubChem SID
162083230
PubChem CID
2736893

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736893 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1547058  LogD (pH = 7.4) 2.1602268 
Log P 2.1602976  Molar Refractivity 34.5952 cm3
Polarizability 13.626799 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
95-97°C/12mm expand Show data source
95-97°C/12mm expand Show data source
Flash Point
85°C expand Show data source
Refractive Index
1.499 expand Show data source
1.4990 expand Show data source
Hydrophobicity(logP)
2.576 expand Show data source
Storage Warning
Light Sensitive expand Show data source
Toxic/Harmful/Light Sensitive 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
95% expand Show data source
97+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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