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129604-26-8 molecular structure
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3-chloro-4-(trifluoromethoxy)benzonitrile

ChemBase ID: 93109
Molecular Formular: C8H3ClF3NO
Molecular Mass: 221.5637296
Monoisotopic Mass: 220.98552606
SMILES and InChIs

SMILES:
Clc1c(ccc(c1)C#N)OC(F)(F)F
Canonical SMILES:
N#Cc1ccc(c(c1)Cl)OC(F)(F)F
InChI:
InChI=1S/C8H3ClF3NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3H
InChIKey:
ITKCOGUNHYXLND-UHFFFAOYSA-N

Cite this record

CBID:93109 http://www.chembase.cn/molecule-93109.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-4-(trifluoromethoxy)benzonitrile
IUPAC Traditional name
3-chloro-4-(trifluoromethoxy)benzonitrile
Synonyms
3-Chloro-4-(trifluoromethoxy)benzonitrile
3-Chloro-4-(trifluoromethoxy)benzonitrile
3-氯-4-(三氟甲氧基)苯甲腈
CAS Number
129604-26-8
MDL Number
MFCD01631557
PubChem SID
162079794
PubChem CID
2773846

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773846 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8644984  LogD (pH = 7.4) 3.8644984 
Log P 3.8644984  Molar Refractivity 39.6547 cm3
Polarizability 16.177301 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
39-41°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 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
H311-H302-H332-H315-H319 expand Show data source
GHS Precautionary statements
P280H-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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