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1195-59-1 molecular structure
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[6-(hydroxymethyl)pyridin-2-yl]methanol

ChemBase ID: 91026
Molecular Formular: C7H9NO2
Molecular Mass: 139.15186
Monoisotopic Mass: 139.06332853
SMILES and InChIs

SMILES:
n1c(cccc1CO)CO
Canonical SMILES:
OCc1cccc(n1)CO
InChI:
InChI=1S/C7H9NO2/c9-4-6-2-1-3-7(5-10)8-6/h1-3,9-10H,4-5H2
InChIKey:
WWFMINHWJYHXHF-UHFFFAOYSA-N

Cite this record

CBID:91026 http://www.chembase.cn/molecule-91026.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[6-(hydroxymethyl)pyridin-2-yl]methanol
IUPAC Traditional name
[6-(hydroxymethyl)pyridin-2-yl]methanol
Synonyms
(Pyridine-2,6-diyl)dimethanol
2,6-Bis(hydroxymethyl)pyridine
2,6-Bis(hydroxymethyl)pyridine
2,6-Pyridinedimethanol
2,6-Pyridinedimethanol
2,6-二羟甲基吡啶
2,6-吡啶二甲醇
CAS Number
1195-59-1
EC Number
214-803-0
MDL Number
MFCD00006351
Beilstein Number
116016
PubChem SID
24849432
162077730
PubChem CID
70957

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.898309  H Acceptors
H Donor LogD (pH = 5.5) -0.64098763 
LogD (pH = 7.4) -0.616504  Log P -0.6161824 
Molar Refractivity 36.4885 cm3 Polarizability 14.35383 Å3
Polar Surface Area 53.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110-114°C expand Show data source
110-115°C expand Show data source
112-114 °C(lit.) expand Show data source
Boiling Point
185°C/15mm expand Show data source
185°C/15mm expand Show data source
Storage Warning
Irritant/Corrosive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
37/38-41 expand Show data source
Safety Statements
26-37/39 expand Show data source
26-39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H315-H318-H335 expand Show data source
H318-H315-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C7H9NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 154369 external link
Application
Ligand used in the synthesis of a variety of metal complexes1 and catalysts.2
Packaging
25, 100 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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