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230295-16-6 molecular structure
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[3-fluoro-4-(trifluoromethyl)phenyl]methanol

ChemBase ID: 93155
Molecular Formular: C8H6F4O
Molecular Mass: 194.1262528
Monoisotopic Mass: 194.03547769
SMILES and InChIs

SMILES:
OCc1cc(c(cc1)C(F)(F)F)F
Canonical SMILES:
OCc1ccc(c(c1)F)C(F)(F)F
InChI:
InChI=1S/C8H6F4O/c9-7-3-5(4-13)1-2-6(7)8(10,11)12/h1-3,13H,4H2
InChIKey:
MTBRNORZNYPTIU-UHFFFAOYSA-N

Cite this record

CBID:93155 http://www.chembase.cn/molecule-93155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-fluoro-4-(trifluoromethyl)phenyl]methanol
IUPAC Traditional name
[3-fluoro-4-(trifluoromethyl)phenyl]methanol
Synonyms
3-Fluoro-4-(trifluoromethyl)benzyl alcohol 97%
4-Trifluoromethyl-3-fluorobenzyl alcohol
3-Fluoro-4-(trifluoromethyl)benzyl alcohol
3-氟-4-(三氟甲基)苯甲醇
CAS Number
230295-16-6
MDL Number
MFCD00236285
PubChem SID
162079840
PubChem CID
2737562

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2737562 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.803993  H Acceptors
H Donor LogD (pH = 5.5) 2.2264464 
LogD (pH = 7.4) 2.2264464  Log P 2.2264464 
Molar Refractivity 39.064 cm3 Polarizability 13.905884 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)
Melting Point
28-32°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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