Home > Compound List > Compound details
261763-05-7 molecular structure
click picture or here to close

[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methanol

ChemBase ID: 7138
Molecular Formular: C8H5ClF4O
Molecular Mass: 228.5713128
Monoisotopic Mass: 227.99650534
SMILES and InChIs

SMILES:
c1(cc(c(c(c1)CO)F)Cl)C(F)(F)F
Canonical SMILES:
OCc1cc(cc(c1F)Cl)C(F)(F)F
InChI:
InChI=1S/C8H5ClF4O/c9-6-2-5(8(11,12)13)1-4(3-14)7(6)10/h1-2,14H,3H2
InChIKey:
TXEZAXDRQCONER-UHFFFAOYSA-N

Cite this record

CBID:7138 http://www.chembase.cn/molecule-7138.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methanol
IUPAC Traditional name
[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methanol
Synonyms
3-Chloro-2-fluoro-5-(trifluoromethyl)benzyl alcohol
3-Chloro-2-fluoro-5-(trifluoromethyl)-benzyl alcohol
CAS Number
261763-05-7
MDL Number
MFCD01631512
PubChem SID
160970445
PubChem CID
2773756

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773756 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.323982  H Acceptors
H Donor LogD (pH = 5.5) 2.830491 
LogD (pH = 7.4) 2.830491  Log P 2.830491 
Molar Refractivity 43.8688 cm3 Polarizability 15.944588 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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

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