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1033463-31-8 molecular structure
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[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methanol

ChemBase ID: 43428
Molecular Formular: C7H5ClF3NO
Molecular Mass: 211.5689096
Monoisotopic Mass: 211.00117613
SMILES and InChIs

SMILES:
c1c(cnc(c1Cl)CO)C(F)(F)F
Canonical SMILES:
OCc1ncc(cc1Cl)C(F)(F)F
InChI:
InChI=1S/C7H5ClF3NO/c8-5-1-4(7(9,10)11)2-12-6(5)3-13/h1-2,13H,3H2
InChIKey:
GJPVRQMKHNSMCO-UHFFFAOYSA-N

Cite this record

CBID:43428 http://www.chembase.cn/molecule-43428.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methanol
IUPAC Traditional name
[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methanol
Synonyms
[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]methanol
CAS Number
1033463-31-8
MDL Number
MFCD11100207
PubChem SID
162048191
PubChem CID
27282725

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 27282725 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.920719  H Acceptors
H Donor LogD (pH = 5.5) 1.551489 
LogD (pH = 7.4) 1.5515873  Log P 1.5515887 
Molar Refractivity 40.9733 cm3 Polarizability 15.253131 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
36 - 38 °C expand Show data source
36-38°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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