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118-83-2 molecular structure
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4-chloro-1-nitro-2-(trifluoromethyl)benzene

ChemBase ID: 7237
Molecular Formular: C7H3ClF3NO2
Molecular Mass: 225.5524296
Monoisotopic Mass: 224.98044068
SMILES and InChIs

SMILES:
c1(c(ccc(c1)Cl)[N+](=O)[O-])C(F)(F)F
Canonical SMILES:
Clc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
InChI:
InChI=1S/C7H3ClF3NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H
InChIKey:
CFPIGEXZPWTNOR-UHFFFAOYSA-N

Cite this record

CBID:7237 http://www.chembase.cn/molecule-7237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-1-nitro-2-(trifluoromethyl)benzene
IUPAC Traditional name
4-chloro-1-nitro-2-(trifluoromethyl)benzene
Synonyms
5-Chloro-2-nitrobenzotrifluoride
5-Chloro-2-nitrobenzotrifluoride
5-Chloro-2-nitro-α,α,α-trifluorotoluene
4-Chloro-1-nitro-2-(trifluoromethyl)benzene
4-Chloro-2-(trifluoromethyl)nitrobenzene
5-Chloro-2-nitrobenzotrifluoride 99%
5-Chloro-2-nitrobenzotrifluoride
5-氯-2-硝基三氟苯
5-氯-2-硝基-α,α,α-三氟甲苯
5-氯-2-硝基三氟甲苯
4-氯-1-硝基-2-三氟甲基苯
CAS Number
118-83-2
EC Number
204-280-7
MDL Number
MFCD00007298
Beilstein Number
1973477
PubChem SID
160970544
24892835
PubChem CID
67052

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3951232  LogD (pH = 7.4) 3.3951232 
Log P 3.3951232  Molar Refractivity 43.157 cm3
Polarizability 15.662388 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
21-22°C expand Show data source
21-22°C expand Show data source
Boiling Point
222-224°C expand Show data source
222-224°C expand Show data source
Flash Point
102 °C expand Show data source
102°C expand Show data source
102°C(215°F) expand Show data source
215.6 °F expand Show data source
Density
1.526 expand Show data source
1.526 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.499 expand Show data source
1.4990 expand Show data source
n20/D 1.499(lit.) expand Show data source
Storage Warning
TOXIC expand Show data source
Toxic/Harmful expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN2810 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 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
36/37/38 expand Show data source
Safety Statements
23-26-36/37 expand Show data source
26-28-36/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H331-H302-H312-H315-H319 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Linear Formula
ClC6H3(NO2)CF3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C60805 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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