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1147979-44-9 molecular structure
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(2,3,5-trichloropyridin-4-yl)methanol

ChemBase ID: 43334
Molecular Formular: C6H4Cl3NO
Molecular Mass: 212.46106
Monoisotopic Mass: 210.93584679
SMILES and InChIs

SMILES:
c1(c(c(ncc1Cl)Cl)Cl)CO
Canonical SMILES:
OCc1c(Cl)cnc(c1Cl)Cl
InChI:
InChI=1S/C6H4Cl3NO/c7-4-1-10-6(9)5(8)3(4)2-11/h1,11H,2H2
InChIKey:
BLYGPJRHCYGHLG-UHFFFAOYSA-N

Cite this record

CBID:43334 http://www.chembase.cn/molecule-43334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,3,5-trichloropyridin-4-yl)methanol
IUPAC Traditional name
(2,3,5-trichloropyridin-4-yl)methanol
Synonyms
(2,3,5-Trichloro-4-pyridinyl)methanol
CAS Number
1147979-44-9
MDL Number
MFCD12025893
PubChem SID
162048097
PubChem CID
40148080

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 40148080 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.141153  H Acceptors
H Donor LogD (pH = 5.5) 2.0205348 
LogD (pH = 7.4) 2.0205348  Log P 2.0205348 
Molar Refractivity 46.1927 cm3 Polarizability 17.823465 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
74 - 75 °C expand Show data source
74-75°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
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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