Home > Compound List > Compound details
618-97-3 molecular structure
click picture or here to close

1-[3-(trifluoromethyl)phenyl]propan-1-ol

ChemBase ID: 12169
Molecular Formular: C10H11F3O
Molecular Mass: 204.1889496
Monoisotopic Mass: 204.07619963
SMILES and InChIs

SMILES:
OC(c1cccc(c1)C(F)(F)F)CC
Canonical SMILES:
CCC(c1cccc(c1)C(F)(F)F)O
InChI:
InChI=1S/C10H11F3O/c1-2-9(14)7-4-3-5-8(6-7)10(11,12)13/h3-6,9,14H,2H2,1H3
InChIKey:
SZSJCUKIEPGUMF-UHFFFAOYSA-N

Cite this record

CBID:12169 http://www.chembase.cn/molecule-12169.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3-(trifluoromethyl)phenyl]propan-1-ol
IUPAC Traditional name
1-[3-(trifluoromethyl)phenyl]propan-1-ol
Synonyms
1-[3-(Trifluoromethyl)phenyl]propanol-1
1-[3-(Trifluoromethyl)phenyl]propan-1-ol 97%
CAS Number
618-97-3
MDL Number
MFCD00046668
PubChem SID
160975476
PubChem CID
136425

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 136425 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.410372  H Acceptors
H Donor LogD (pH = 5.5) 3.022842 
LogD (pH = 7.4) 3.022842  Log P 3.022842 
Molar Refractivity 47.7904 cm3 Polarizability 17.582767 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
88-91°C/5mm expand Show data source
Density
1.197 expand Show data source
Refractive Index
1.4582 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle