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74115-13-2 molecular structure
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5-bromopyridin-3-ol

ChemBase ID: 16284
Molecular Formular: C5H4BrNO
Molecular Mass: 173.99536
Monoisotopic Mass: 172.94762575
SMILES and InChIs

SMILES:
c1(cncc(c1)Br)O
Canonical SMILES:
Oc1cncc(c1)Br
InChI:
InChI=1S/C5H4BrNO/c6-4-1-5(8)3-7-2-4/h1-3,8H
InChIKey:
VNYBIBSZZDAEOK-UHFFFAOYSA-N

Cite this record

CBID:16284 http://www.chembase.cn/molecule-16284.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromopyridin-3-ol
IUPAC Traditional name
5-bromopyridin-3-ol
Synonyms
5-Bromo-3-pyridinol
5-Bromo-3-pyridinol
5-bromopyridin-3-ol
3-Bromo-5-pyridinol
3-Bromo-5-hydroxypyridine
3-Bromo-5-hydroxypyridine
5-Bromo-pyridin-3-ol
3-溴-5-羟基吡啶
CAS Number
74115-13-2
MDL Number
MFCD00661305
PubChem SID
160979591
PubChem CID
599529

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.020355  H Acceptors
H Donor LogD (pH = 5.5) 1.2152438 
LogD (pH = 7.4) 1.129417  Log P 1.2207607 
Molar Refractivity 33.5048 cm3 Polarizability 12.997587 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
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Melting Point
166-170 °C expand Show data source
167.3-167.6°C expand Show data source
Hydrophobicity(logP)
1.924 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
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
22-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36-37 expand Show data source
26-37 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
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
96% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H4BrNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 691836 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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