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875664-41-8 molecular structure
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3-bromo-4,5-difluoroaniline

ChemBase ID: 99819
Molecular Formular: C6H4BrF2N
Molecular Mass: 208.0034664
Monoisotopic Mass: 206.94951757
SMILES and InChIs

SMILES:
Nc1cc(c(c(c1)F)F)Br
Canonical SMILES:
Nc1cc(F)c(c(c1)Br)F
InChI:
InChI=1S/C6H4BrF2N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2
InChIKey:
GYPOUGZGHDSUKH-UHFFFAOYSA-N

Cite this record

CBID:99819 http://www.chembase.cn/molecule-99819.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4,5-difluoroaniline
IUPAC Traditional name
3-bromo-4,5-difluoroaniline
Synonyms
3-Bromo-4,5-difluoroaniline 98%
3-Bromo-4,5-difluoroaniline
3-溴-4,5-二氟苯胺
CAS Number
875664-41-8
EC Number
None
MDL Number
MFCD08062370
PubChem SID
162086066
PubChem CID
42552913

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 42552913 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1982822  LogD (pH = 7.4) 2.198474 
Log P 2.1984763  Molar Refractivity 38.814 cm3
Polarizability 14.051684 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
66-69°C expand Show data source
Storage Warning
Irritant expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN2811 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
9-26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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