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21742-00-7 molecular structure
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1-(chloromethyl)-2-(trifluoromethyl)benzene

ChemBase ID: 9232
Molecular Formular: C8H6ClF3
Molecular Mass: 194.5814496
Monoisotopic Mass: 194.01101253
SMILES and InChIs

SMILES:
c1ccc(c(c1)CCl)C(F)(F)F
Canonical SMILES:
ClCc1ccccc1C(F)(F)F
InChI:
InChI=1S/C8H6ClF3/c9-5-6-3-1-2-4-7(6)8(10,11)12/h1-4H,5H2
InChIKey:
BBXDMCQDLOCXRA-UHFFFAOYSA-N

Cite this record

CBID:9232 http://www.chembase.cn/molecule-9232.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(chloromethyl)-2-(trifluoromethyl)benzene
IUPAC Traditional name
1-(chloromethyl)-2-(trifluoromethyl)benzene
Synonyms
2-(Trifluoromethyl)benzyl chloride 97%
2-(Trifluoromethyl)benzyl chloride
alpha'-Chloro-alpha,alpha,alpha-trifluoro-o-xylene
1-(Chloromethyl)-2-(trifluoromethyl)benzene
α'-Chloro-α,α,α-trifluoro-o-xylene
2-Trifluoromethylbenzyl Chloride
α′-Chloro-α,α,α-trifluoro-o-xylene
2-(Trifluoromethyl)benzyl chloride
α′-氯-α,α,α-三氟邻二甲苯
2-(三氟甲基)氯苄
CAS Number
21742-00-7
EC Number
244-560-6
MDL Number
MFCD00009920
Beilstein Number
389380
PubChem SID
24855068
160972539
PubChem CID
89028

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4383364  LogD (pH = 7.4) 3.4383364 
Log P 3.4383364  Molar Refractivity 41.8986 cm3
Polarizability 15.219893 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
67-68°C/12mm expand Show data source
67-68°C/12mm expand Show data source
Flash Point
158 °F expand Show data source
70 °C expand Show data source
70°C expand Show data source
70°C(158°F) expand Show data source
Density
1.337 expand Show data source
1.337 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.469 expand Show data source
1.4700 expand Show data source
n20/D 1.469(lit.) expand Show data source
Storage Warning
Corrosive/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold expand Show data source
LACHRYMATOR, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
UN3265 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
34 expand Show data source
34-36/37 expand Show data source
Safety Statements
23-26-27-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H318-H227 expand Show data source
H314-H335 expand Show data source
GHS Precautionary statements
P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Purity
97% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CF3C6H4CH2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 250708 external link
Packaging
5, 25 g in glass bottle
Toronto Research Chemicals - T791130 external link
Used in preparation of phenyl-substituted carboxylic acid derivatives as PAI-1 inhibitors.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Terry, A., et al.: J. Pharmacol. Exp. Ther., 306, 821 (2003)
  • • Lin, J., et al.: Curr. Drug Metab., 9, 46 (2003)
  • • Marlo, J., et al.: Mol. Pharmacol., 75, 577 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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