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1788-10-9 molecular structure
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4-acetylbenzene-1-sulfonyl chloride

ChemBase ID: 22436
Molecular Formular: C8H7ClO3S
Molecular Mass: 218.65738
Monoisotopic Mass: 217.98044276
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(C(=O)C)cc1)Cl
Canonical SMILES:
CC(=O)c1ccc(cc1)S(=O)(=O)Cl
InChI:
InChI=1S/C8H7ClO3S/c1-6(10)7-2-4-8(5-3-7)13(9,11)12/h2-5H,1H3
InChIKey:
FXVDNCRTKXMSEZ-UHFFFAOYSA-N

Cite this record

CBID:22436 http://www.chembase.cn/molecule-22436.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-acetylbenzene-1-sulfonyl chloride
IUPAC Traditional name
4-acetylbenzene-1-sulfonyl chloride
4-acetylbenzenesulfonyl chloride
Synonyms
4-Acetylbenzenesulfonyl chloride
4-Acetyl-benzenesulfonyl chloride
4-acetylbenzene-1-sulfonyl chloride
Acetophenone-4-sulfonyl chloride
4-Acetylbenzenesulfonyl chloride
4-乙酰基苯磺酰基氯
对乙酰基苯磺酰氯
4-乙酰基苯磺酰氯
CAS Number
1788-10-9
MDL Number
MFCD00800269
Beilstein Number
2099148
PubChem SID
160985743
24845111
PubChem CID
266418

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.583576  H Acceptors
H Donor LogD (pH = 5.5) 1.4771963 
LogD (pH = 7.4) 1.4771963  Log P 1.4771963 
Molar Refractivity 50.655 cm3 Polarizability 20.172537 Å3
Polar Surface Area 51.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
84°C expand Show data source
84°C expand Show data source
84-87 °C expand Show data source
85 - 87°C expand Show data source
Hydrophobicity(logP)
-0.391 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
MOISTURE SENSITIVE, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN3261 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
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
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
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
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 3 expand Show data source
Purity
≥95.0% (AT) expand Show data source
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C8H7ClO3S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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