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351003-37-7 molecular structure
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2,2,2-trifluoro-1-(oxiran-2-yl)-1-phenylethan-1-ol

ChemBase ID: 144667
Molecular Formular: C10H9F3O2
Molecular Mass: 218.1724696
Monoisotopic Mass: 218.05546419
SMILES and InChIs

SMILES:
c1ccc(cc1)C(C1CO1)(C(F)(F)F)O
Canonical SMILES:
OC(C(F)(F)F)(c1ccccc1)C1OC1
InChI:
InChI=1S/C10H9F3O2/c11-10(12,13)9(14,8-6-15-8)7-4-2-1-3-5-7/h1-5,8,14H,6H2
InChIKey:
ZVHBUEYSUVEOKE-UHFFFAOYSA-N

Cite this record

CBID:144667 http://www.chembase.cn/molecule-144667.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1-(oxiran-2-yl)-1-phenylethan-1-ol
IUPAC Traditional name
2,2,2-trifluoro-1-(oxiran-2-yl)-1-phenylethanol
Synonyms
3,4-Epoxy-2-phenyl-1,1,1-trifluoro-2-butanol
3,4-环氧-2-苯基-1,1,1-三氟-2-丁醇
CAS Number
351003-37-7
MDL Number
MFCD03427132
PubChem SID
24879318
162238879
PubChem CID
2734596

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
553301 external link Add to cart Please log in.
Data Source Data ID
PubChem 2734596 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.74279  H Acceptors
H Donor LogD (pH = 5.5) 1.9857699 
LogD (pH = 7.4) 1.9838288  Log P 1.9857947 
Molar Refractivity 46.6285 cm3 Polarizability 17.69126 Å3
Polar Surface Area 32.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
83-88 °C(lit.) 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
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Linear Formula
C6H5COHCF3C2H3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 553301 external link
General description
Mixture of diastereomers
Packaging
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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