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705-28-2 molecular structure
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1-ethynyl-3-(trifluoromethyl)benzene

ChemBase ID: 98668
Molecular Formular: C9H5F3
Molecular Mass: 170.1312096
Monoisotopic Mass: 170.03433482
SMILES and InChIs

SMILES:
FC(c1cccc(c1)C#C)(F)F
Canonical SMILES:
C#Cc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C9H5F3/c1-2-7-4-3-5-8(6-7)9(10,11)12/h1,3-6H
InChIKey:
PAHXLHWOHJTWRU-UHFFFAOYSA-N

Cite this record

CBID:98668 http://www.chembase.cn/molecule-98668.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethynyl-3-(trifluoromethyl)benzene
IUPAC Traditional name
1-ethynyl-3-(trifluoromethyl)benzene
Synonyms
3-Ethynyl-α,α,α-trifluorotoluene
3-Ethynylbenzotrifluoride
1-Ethynyl-3-(trifluoromethyl)benzene
3-Ethynyl-alpha,alpha,alpha-trifluorotoluene
3-(Trifluoromethyl)phenylacetylene 98%
3-乙炔基-α,α,α-三氟甲苯
CAS Number
705-28-2
MDL Number
MFCD00467355
PubChem SID
162085054
24879663
PubChem CID
2778490

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2778490 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0019295  LogD (pH = 7.4) 3.0019295 
Log P 3.0019295  Molar Refractivity 37.204 cm3
Polarizability 14.006836 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
146 °C(lit.) expand Show data source
146°C expand Show data source
Flash Point
21 °C expand Show data source
21°C expand Show data source
69.8 °F expand Show data source
Density
1.178 expand Show data source
1.178 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.464 expand Show data source
n20/D 1.464(lit.) expand Show data source
Storage Warning
Highly Flammable/Harmful/Light Sensitive/Keep Cold/Store under Argon expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
10-20/21/22 expand Show data source
Safety Statements
16-26-36-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H312-H332 expand Show data source
GHS Precautionary statements
P210-P280 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 2 expand Show data source
Purity
97% expand Show data source
Linear Formula
HC≡CC6H4CF3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 557331 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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