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54923-31-8 molecular structure
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5-bromo-6-methylpyridin-2-ol

ChemBase ID: 71094
Molecular Formular: C6H6BrNO
Molecular Mass: 188.02194
Monoisotopic Mass: 186.96327582
SMILES and InChIs

SMILES:
c1(c(ccc(n1)O)Br)C
Canonical SMILES:
Oc1ccc(c(n1)C)Br
InChI:
InChI=1S/C6H6BrNO/c1-4-5(7)2-3-6(9)8-4/h2-3H,1H3,(H,8,9)
InChIKey:
UJHCRBDEJPQFIA-UHFFFAOYSA-N

Cite this record

CBID:71094 http://www.chembase.cn/molecule-71094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-6-methylpyridin-2-ol
IUPAC Traditional name
5-bromo-6-methylpyridin-2-ol
Synonyms
3-Bromo-6-hydroxy-2-methylpyridine
5-Bromo-6-methylpyridin-2-ol
3-Bromo-6-hydroxy-2-picoline
3-Bromo-6-hydroxy-2-methylpyridine
3-Bromo-6-hydroxy-2-methylpyridine 98%
5-bromo-6-methylpyridin-2-ol
3-溴-6-羟基-2-甲基吡啶
CAS Number
54923-31-8
MDL Number
MFCD03427653
PubChem SID
162036799
24881425
PubChem CID
2734417

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.991429  H Acceptors
H Donor LogD (pH = 5.5) 1.9465377 
LogD (pH = 7.4) 1.9464778  Log P 1.9465884 
Molar Refractivity 38.4098 cm3 Polarizability 14.725166 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
199 - 201°C expand Show data source
199-203 °C(lit.) expand Show data source
199-203°C expand Show data source
Hydrophobicity(logP)
2.423 expand Show data source
Storage Warning
Harmful/Corrosive/Light Sensitive/Keep Cold/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-41 expand Show data source
Safety Statements
26-39 expand Show data source
TSCA Listed
false 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
H302-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H6BrNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 593206 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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