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402-50-6 molecular structure
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1-ethenyl-4-(trifluoromethyl)benzene

ChemBase ID: 100333
Molecular Formular: C9H7F3
Molecular Mass: 172.1470896
Monoisotopic Mass: 172.04998488
SMILES and InChIs

SMILES:
FC(c1ccc(cc1)C=C)(F)F
Canonical SMILES:
C=Cc1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C9H7F3/c1-2-7-3-5-8(6-4-7)9(10,11)12/h2-6H,1H2
InChIKey:
CEWDRCQPGANDRS-UHFFFAOYSA-N

Cite this record

CBID:100333 http://www.chembase.cn/molecule-100333.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethenyl-4-(trifluoromethyl)benzene
IUPAC Traditional name
1-ethenyl-4-(trifluoromethyl)benzene
Synonyms
4-Vinylbenzotrifluoride
1-Ethenyl-4-(trifluoromethyl)benzene
4-(Trifluoromethyl)styrene 98%
4-(Trifluoromethyl)styrene
对三氟甲基苯乙烯
4-(三氟甲基)苯乙烯
CAS Number
402-50-6
MDL Number
MFCD00075539
Beilstein Number
1863548
PubChem SID
24862997
162086639
24889571
PubChem CID
2782798

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5877964  LogD (pH = 7.4) 3.5877964 
Log P 3.5877964  Molar Refractivity 41.718 cm3
Polarizability 14.886362 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
65-66 °C/40 mmHg(lit.) expand Show data source
65-66°C/40mm expand Show data source
65-66°C/40mm expand Show data source
Flash Point
107.6 °F expand Show data source
42 °C expand Show data source
42°C expand Show data source
42°C(108°F) expand Show data source
Density
1.165 expand Show data source
1.165 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.466 expand Show data source
n20/D 1.466(lit.) expand Show data source
n20/D 1.467 expand Show data source
Storage Warning
Flammable/Irritant/Light Sensitive/Moisture Sensitive/Keep Cold/Store under Argon expand Show data source
Moisture & Light Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN1993 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
23-26-37-60 expand Show data source
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
98%, stab. expand Show data source
Grade
purum expand Show data source
Contains
0.1% 4-tert-butylcatechol as inhibitor expand Show data source
Linear Formula
CF3C6H4CH=CH2 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - PC8732 external link
Stabilised with 0.1% 4-tert-butylcatechol
Sigma Aldrich - 369608 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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