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97608-50-9 molecular structure
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4-chloro-3-(trifluoromethoxy)aniline

ChemBase ID: 294577
Molecular Formular: C7H5ClF3NO
Molecular Mass: 211.5689096
Monoisotopic Mass: 211.00117613
SMILES and InChIs

SMILES:
Nc1cc(OC(F)(F)F)c(Cl)cc1
Canonical SMILES:
FC(Oc1cc(N)ccc1Cl)(F)F
InChI:
InChI=1S/C7H5ClF3NO/c8-5-2-1-4(12)3-6(5)13-7(9,10)11/h1-3H,12H2
InChIKey:
RWTSQATWCKAOBB-UHFFFAOYSA-N

Cite this record

CBID:294577 http://www.chembase.cn/molecule-294577.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-3-(trifluoromethoxy)aniline
IUPAC Traditional name
4-chloro-3-(trifluoromethoxy)aniline
Synonyms
4-Chloro-3-(trifluoromethoxy)aniline
4-Chloro-3-(trifluoromethoxy)aniline
4-氯-3-(三氟甲氧基)苯胺, JRD
CAS Number
97608-50-9
MDL Number
MFCD09832255
PubChem SID
180680108
PubChem CID
13405086

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13405086 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1788883  LogD (pH = 7.4) 3.1794686 
Log P 3.179476  Molar Refractivity 38.6335 cm3
Polarizability 15.475172 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.4945 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
9-26-28-36/37-60 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 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-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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