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109-00-2 molecular structure
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pyridin-3-ol

ChemBase ID: 69499
Molecular Formular: C5H5NO
Molecular Mass: 95.0993
Monoisotopic Mass: 95.03711379
SMILES and InChIs

SMILES:
c1c(cccn1)O
Canonical SMILES:
Oc1cccnc1
InChI:
InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
InChIKey:
GRFNBEZIAWKNCO-UHFFFAOYSA-N

Cite this record

CBID:69499 http://www.chembase.cn/molecule-69499.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyridin-3-ol
IUPAC Traditional name
3-hydroxypyridine
2-pyridone
Synonyms
3-Pyridol
3-Pyridyl Alcohol
m-Hydroxypyridine
β-Hydroxypyridine
β-Pyridinone
NSC 18470
2(1H)-Pyridinone
2(1H)-Pyridone
1-H-Pyridine-2-one
1,2 Dihydro-2-oxopyridine
1H-2-Pyridone
2-Oxopyridone
2-Pyridinol
2-Hydroxypyridine
2-Pyridone
pyridin-3-ol
3-Pyridone
3-Hydroxypyridine
Pyridin-3-ol
3-Hydroxypyridine
3-Pyridinol
3-吡啶酚
3-吡啶酮
3-羟基吡啶
CAS Number
109-00-2
142-08-5
EC Number
203-637-4
MDL Number
MFCD00006378
Beilstein Number
105699
PubChem SID
162035225
24895705
PubChem CID
7971
CHEBI ID
16540
CHEMBL
662
Chemspider ID
8537
Wikipedia Title
2-Pyridone

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.159575  H Acceptors
H Donor LogD (pH = 5.5) 0.27916187 
LogD (pH = 7.4) 0.4414845  Log P 0.45200807 
Molar Refractivity 25.882 cm3 Polarizability 10.033961 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)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Soluble in water,
methanol, acetone
expand Show data source
Apperance
Colourless crystalline solid expand Show data source
Off-White to Pale Beige Solid expand Show data source
yellow to brown crystal expand Show data source
Melting Point
107.8 °C (381.0 K) expand Show data source
124-126°C expand Show data source
125-128 °C(lit.) expand Show data source
125-128°C expand Show data source
99-100°C expand Show data source
Boiling Point
180°C/22mm expand Show data source
180°C/22mm expand Show data source
280 °C (553.2 K) decomposition expand Show data source
Flash Point
173°C expand Show data source
173°C(343°F) expand Show data source
210 °C expand Show data source
Density
1.37 expand Show data source
1.39 g/cm3, solid expand Show data source
Absorption Wavelength
293 nm (ε 5900, H2O soln) expand Show data source
pKa
11.65 expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Harmful/Irritant/Store under Argon expand Show data source
IRRITANT expand Show data source
RTECS
UU7701400 expand Show data source
UV1144050 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
R36 R37 R38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
S26 S37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
Main Hazard
irritating expand Show data source
NFPA704
NFPA 704 diagram
1
2
expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-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
95+% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C5H5NO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05214560 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02157495 external link
Yellow powder
Sigma Aldrich - H57009 external link
Packaging
25, 100, 500 g in glass bottle
5 kg in fiber drum

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Quaternization leads to a zwitterionic product which undergoes regio- and stereoselective 1,3-dipolar addition, e.g. with phenyl vinyl sulfone. The product could be converted to 2-ɑ-tropanol: Chem. Lett., 593 (1989):
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PATENTS

PATENTS

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INTERNET

INTERNET

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