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361393-93-3 molecular structure
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[3-chloro-4-(trifluoromethyl)phenyl]methanamine

ChemBase ID: 288520
Molecular Formular: C8H7ClF3N
Molecular Mass: 209.5960896
Monoisotopic Mass: 209.02191157
SMILES and InChIs

SMILES:
NCc1ccc(C(F)(F)F)c(Cl)c1
Canonical SMILES:
NCc1ccc(c(c1)Cl)C(F)(F)F
InChI:
InChI=1S/C8H7ClF3N/c9-7-3-5(4-13)1-2-6(7)8(10,11)12/h1-3H,4,13H2
InChIKey:
GRCRXCBPWHSEOI-UHFFFAOYSA-N

Cite this record

CBID:288520 http://www.chembase.cn/molecule-288520.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-chloro-4-(trifluoromethyl)phenyl]methanamine
IUPAC Traditional name
[3-chloro-4-(trifluoromethyl)phenyl]methanamine
Synonyms
3-Chloro-4-(trifluoromethyl)benzylamine
3-Chloro-4-(trifluoromethyl)benzylamine
3-氯-4-(三氟甲基)苄胺
CAS Number
361393-93-3
MDL Number
MFCD04972759
PubChem SID
180674051
PubChem CID
23512744

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23512744 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.38873953  LogD (pH = 7.4) 0.6735465 
Log P 2.5809073  Molar Refractivity 45.3099 cm3
Polarizability 16.788725 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN2735 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P309-P310 expand Show data source
Purity
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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