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330-72-3 molecular structure
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1,1,1-trifluoro-3-phenylpropan-2-ol

ChemBase ID: 96453
Molecular Formular: C9H9F3O
Molecular Mass: 190.1623696
Monoisotopic Mass: 190.06054957
SMILES and InChIs

SMILES:
FC(C(Cc1ccccc1)O)(F)F
Canonical SMILES:
OC(C(F)(F)F)Cc1ccccc1
InChI:
InChI=1S/C9H9F3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-5,8,13H,6H2
InChIKey:
UPFLNTYTTUCHQN-UHFFFAOYSA-N

Cite this record

CBID:96453 http://www.chembase.cn/molecule-96453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1-trifluoro-3-phenylpropan-2-ol
IUPAC Traditional name
1,1,1-trifluoro-3-phenylpropan-2-ol
Synonyms
1,1,1-trifluoro-3-phenylpropan-2-ol
CAS Number
330-72-3
MDL Number
MFCD00178722
PubChem SID
162083102
PubChem CID
2781530

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2781530 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.301124  H Acceptors
H Donor LogD (pH = 5.5) 2.50942 
LogD (pH = 7.4) 2.509366  Log P 2.5094206 
Molar Refractivity 42.7492 cm3 Polarizability 15.733134 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
TECH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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