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114486-00-9 molecular structure
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5-bromo-2-(1H-pyrazol-3-yl)phenol

ChemBase ID: 143562
Molecular Formular: C9H7BrN2O
Molecular Mass: 239.06868
Monoisotopic Mass: 237.97417485
SMILES and InChIs

SMILES:
c1cc(c(cc1Br)O)c1cc[nH]n1
Canonical SMILES:
Brc1ccc(c(c1)O)c1n[nH]cc1
InChI:
InChI=1S/C9H7BrN2O/c10-6-1-2-7(9(13)5-6)8-3-4-11-12-8/h1-5,13H,(H,11,12)
InChIKey:
WZIZGAUXNYGZML-UHFFFAOYSA-N

Cite this record

CBID:143562 http://www.chembase.cn/molecule-143562.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-(1H-pyrazol-3-yl)phenol
IUPAC Traditional name
5-bromo-2-(1H-pyrazol-3-yl)phenol
Synonyms
5-Bromo-2-(1H-pyrazol-3-yl)phenol
CAS Number
114486-00-9
PubChem SID
162237780
PubChem CID
71310986

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
732532 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310986 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9443865  H Acceptors
H Donor LogD (pH = 5.5) 2.7740583 
LogD (pH = 7.4) 2.667496  Log P 2.7756927 
Molar Refractivity 54.1133 cm3 Polarizability 21.42915 Å3
Polar Surface Area 48.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
174-180 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26 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
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Empirical Formula (Hill Notation)
C9H7BrN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 732532 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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