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1174064-62-0 molecular structure
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4-(4-bromo-1H-pyrazol-1-yl)benzene-1-sulfonyl chloride

ChemBase ID: 101703
Molecular Formular: C9H6BrClN2O2S
Molecular Mass: 321.57814
Monoisotopic Mass: 319.90218812
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(n2ncc(c2)Br)cc1)Cl
Canonical SMILES:
Brc1cnn(c1)c1ccc(cc1)S(=O)(=O)Cl
InChI:
InChI=1S/C9H6BrClN2O2S/c10-7-5-12-13(6-7)8-1-3-9(4-2-8)16(11,14)15/h1-6H
InChIKey:
LRYXAJMNOSSJDD-UHFFFAOYSA-N

Cite this record

CBID:101703 http://www.chembase.cn/molecule-101703.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-bromo-1H-pyrazol-1-yl)benzene-1-sulfonyl chloride
IUPAC Traditional name
4-(4-bromopyrazol-1-yl)benzenesulfonyl chloride
Synonyms
4-(4-bromo-1H-pyrazol-1-yl)benzenesulfonyl chloride
4-(4-Bromo-1H-pyrazol-1-yl)benzenesulfonyl chloride
4-(4-bromo-1H-pyrazol-1-yl)benzene-1-sulfonyl chloride
CAS Number
1174064-62-0
MDL Number
MFCD12406835
PubChem SID
162086826
PubChem CID
45594324

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45594324 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.77411  LogD (pH = 7.4) 2.7741199 
Log P 2.77412  Molar Refractivity 66.2367 cm3
Polarizability 26.402508 Å3 Polar Surface Area 51.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
144-146°C expand Show data source
Hydrophobicity(logP)
1.18 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3261 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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