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17482-05-2 molecular structure
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1-chloro-2-methanesulfonylbenzene

ChemBase ID: 91305
Molecular Formular: C7H7ClO2S
Molecular Mass: 190.64728
Monoisotopic Mass: 189.98552814
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccccc1Cl)C
Canonical SMILES:
Clc1ccccc1S(=O)(=O)C
InChI:
InChI=1S/C7H7ClO2S/c1-11(9,10)7-5-3-2-4-6(7)8/h2-5H,1H3
InChIKey:
NXARIPVZOXXAAG-UHFFFAOYSA-N

Cite this record

CBID:91305 http://www.chembase.cn/molecule-91305.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chloro-2-methanesulfonylbenzene
IUPAC Traditional name
1-chloro-2-methanesulfonylbenzene
Synonyms
1-Chloro-2-(methylsulphonyl)benzene
2-Chlorophenyl methyl sulphone 99%
1-Chloro-2-(methylsulfonyl)benzene
2-Chlorphenyl-methylsulfon
1-Chloro-2-(methylsulfonyl)benzene
2-Chlorophenyl methyl sulfone
1-氯-2-(甲基磺酰基)苯
2-氯苯基甲基砜
CAS Number
17482-05-2
MDL Number
MFCD00804845
PubChem SID
24885039
162078009
PubChem CID
2757822

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2757822 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.614136  H Acceptors
H Donor LogD (pH = 5.5) 1.4175991 
LogD (pH = 7.4) 1.4175991  Log P 1.4175991 
Molar Refractivity 44.8664 cm3 Polarizability 18.244623 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
90-94 °C expand Show data source
91.5-92.5°C expand Show data source
Storage Warning
Harmful/Corrosive 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
22-41 expand Show data source
Safety Statements
26-36/39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H318 expand Show data source
GHS Precautionary statements
P280-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
97% expand Show data source
Empirical Formula (Hill Notation)
C7H7ClO2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 669342 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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