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347194-02-9 molecular structure
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1-[3-(trifluoromethoxy)phenyl]ethan-1-ol

ChemBase ID: 296923
Molecular Formular: C9H9F3O2
Molecular Mass: 206.1617696
Monoisotopic Mass: 206.05546419
SMILES and InChIs

SMILES:
CC(c1cccc(c1)OC(F)(F)F)O
Canonical SMILES:
CC(c1cccc(c1)OC(F)(F)F)O
InChI:
InChI=1S/C9H9F3O2/c1-6(13)7-3-2-4-8(5-7)14-9(10,11)12/h2-6,13H,1H3
InChIKey:
BWANKNAGTRWECQ-UHFFFAOYSA-N

Cite this record

CBID:296923 http://www.chembase.cn/molecule-296923.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(trifluoromethoxy)phenyl]ethan-1-ol
IUPAC Traditional name
1-[3-(trifluoromethoxy)phenyl]ethanol
Synonyms
1-[3-(Trifluoromethoxy)phenyl]ethanol
1-[3-(三氟甲氧基)苯基]乙醇
CAS Number
347194-02-9
MDL Number
MFCD06797343
PubChem SID
180682454
PubChem CID
44891072

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Alfa Aesar
H32390 external link Add to cart Please log in.
Data Source Data ID
PubChem 44891072 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.706646  H Acceptors
H Donor LogD (pH = 5.5) 3.0535827 
LogD (pH = 7.4) 3.0535827  Log P 3.0535827 
Molar Refractivity 40.363 cm3 Polarizability 16.570793 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
TSCA Listed
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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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