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202752-04-3 molecular structure
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4-(4-methoxyphenyl)benzene-1-sulfonyl chloride

ChemBase ID: 76179
Molecular Formular: C13H11ClO3S
Molecular Mass: 282.74264
Monoisotopic Mass: 282.01174289
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(cc1)c1ccc(cc1)OC)Cl
Canonical SMILES:
COc1ccc(cc1)c1ccc(cc1)S(=O)(=O)Cl
InChI:
InChI=1S/C13H11ClO3S/c1-17-12-6-2-10(3-7-12)11-4-8-13(9-5-11)18(14,15)16/h2-9H,1H3
InChIKey:
AJWXJCPSCXFPJJ-UHFFFAOYSA-N

Cite this record

CBID:76179 http://www.chembase.cn/molecule-76179.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-methoxyphenyl)benzene-1-sulfonyl chloride
IUPAC Traditional name
4-(4-methoxyphenyl)benzenesulfonyl chloride
Synonyms
4-(4-Methoxyphenyl)benzenesulfonyl chloride
4′-Methoxybiphenyl-4-sulfonyl chloride
4'-methoxybiphenyl-4-sulfonyl chloride
4'-methoxy[1,1'-biphenyl]-4-sulfonyl chloride
[4-(4-methoxyphenyl)phenyl]sulphonyl chloride
CAS Number
202752-04-3
MDL Number
MFCD01631917
PubChem SID
162041087
PubChem CID
2794750

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.409103  LogD (pH = 7.4) 3.409103 
Log P 3.409103  Molar Refractivity 71.8516 cm3
Polarizability 29.797106 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
103-108 °C expand Show data source
Partition Coefficient
3.972 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
14-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Supplemental Hazard Statements
Reacts violently with water. expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C13H11ClO3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 737380 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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