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63071-10-3 molecular structure
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(4-chloropyridin-2-yl)methanol

ChemBase ID: 21390
Molecular Formular: C6H6ClNO
Molecular Mass: 143.57094
Monoisotopic Mass: 143.0137915
SMILES and InChIs

SMILES:
n1c(cc(cc1)Cl)CO
Canonical SMILES:
OCc1cc(Cl)ccn1
InChI:
InChI=1S/C6H6ClNO/c7-5-1-2-8-6(3-5)4-9/h1-3,9H,4H2
InChIKey:
UEAIOHHGRGSGGJ-UHFFFAOYSA-N

Cite this record

CBID:21390 http://www.chembase.cn/molecule-21390.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-chloropyridin-2-yl)methanol
IUPAC Traditional name
(4-chloropyridin-2-yl)methanol
Synonyms
(4-Chloro-pyridin-2-yl)-methanol
(4-chloropyridin-2-yl)methanol
(4-Chloropyridine-2-yl)methanol
(4-Chloropyridin-2-yl)methanol
4-Chloro-2-(hydroxymethyl)pyridine 97%
(4-Chloro-2-pyridinyl)methanol
(4-Chloro-pyridin-2-yl)-methanol
CAS Number
63071-10-3
MDL Number
MFCD07437885
PubChem SID
160984697
PubChem CID
2763167

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.099216  H Acceptors
H Donor LogD (pH = 5.5) 0.66850245 
LogD (pH = 7.4) 0.67367375  Log P 0.6737402 
Molar Refractivity 34.9996 cm3 Polarizability 13.789259 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
38-40°C expand Show data source
49-51°C expand Show data source
Hydrophobicity(logP)
0.854 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H6ClNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000344 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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