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134418-70-5 molecular structure
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1,1,1-trifluoro-2-phenylbut-3-en-2-ol

ChemBase ID: 99687
Molecular Formular: C10H9F3O
Molecular Mass: 202.1730696
Monoisotopic Mass: 202.06054957
SMILES and InChIs

SMILES:
FC(C(c1ccccc1)(C=C)O)(F)F
Canonical SMILES:
C=CC(C(F)(F)F)(c1ccccc1)O
InChI:
InChI=1S/C10H9F3O/c1-2-9(14,10(11,12)13)8-6-4-3-5-7-8/h2-7,14H,1H2
InChIKey:
QZTXJLLJGFCKCH-UHFFFAOYSA-N

Cite this record

CBID:99687 http://www.chembase.cn/molecule-99687.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1-trifluoro-2-phenylbut-3-en-2-ol
IUPAC Traditional name
1,1,1-trifluoro-2-phenylbut-3-en-2-ol
Synonyms
2-Phenyl-1,1,1-trifluoro-3-buten-2-ol
2-Phenyl-1,1,1-trifluoro-3-buten-2-ol
1,1,1-Trifluoro-2-phenyl-3-buten-2-ol
2-苯基-1,1,1-三氟-3-丁烯-2-醇
1,1,1-三氟-2-苯基-3-丁烯-2-醇
CAS Number
134418-70-5
MDL Number
MFCD03427175
PubChem SID
24879560
162085944
PubChem CID
2734576

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734576 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.2640085  H Acceptors
H Donor LogD (pH = 5.5) 2.8757703 
LogD (pH = 7.4) 2.875185  Log P 2.875778 
Molar Refractivity 47.0465 cm3 Polarizability 17.342455 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
89-90 °C/12 mmHg(lit.) expand Show data source
Flash Point
185 °F expand Show data source
85 °C expand Show data source
Density
1.220 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4740(lit.) expand Show data source
Storage Warning
Flammable expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 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
95% expand Show data source
Linear Formula
CH2=CHC(CF3)(OH)C6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 556475 external link
Packaging
1 g in glass bottle
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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