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4052-30-6 molecular structure
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4-methanesulfonylbenzoic acid

ChemBase ID: 10129
Molecular Formular: C8H8O4S
Molecular Mass: 200.21172
Monoisotopic Mass: 200.01432974
SMILES and InChIs

SMILES:
CS(=O)(=O)c1ccc(cc1)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(cc1)S(=O)(=O)C
InChI:
InChI=1S/C8H8O4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey:
AJBWNNKDUMXZLM-UHFFFAOYSA-N

Cite this record

CBID:10129 http://www.chembase.cn/molecule-10129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methanesulfonylbenzoic acid
IUPAC Traditional name
P-methylsulfonylbenzoic acid
Synonyms
4-(Methylsulfonyl)benzoic Acid
4-(Methanesulfonyl)benzoic acid
4-Carboxyphenyl methyl sulphone
4-(Methylsulphonyl)benzoic acid 98%
4-Methylsulfonylbenzoic acid
4-(Methylsulfonyl)benzoic acid
4-甲基磺酰苯甲酸
4-(甲磺酰)苯甲酸
CAS Number
4052-30-6
EC Number
223-756-5
223-765-5
MDL Number
MFCD00007564
PubChem SID
160973436
24848280
PubChem CID
77670

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5495255  H Acceptors
H Donor LogD (pH = 5.5) -1.4728765 
LogD (pH = 7.4) -2.8888578  Log P 0.47113726 
Molar Refractivity 47.3178 cm3 Polarizability 18.720823 Å3
Polar Surface Area 71.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
268 - 271°C expand Show data source
268-271 °C(lit.) expand Show data source
268-275°C expand Show data source
270-275°C expand Show data source
275°C expand Show data source
Hydrophobicity(logP)
0.633 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) 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
Risk Statements
22 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
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
98% expand Show data source
Linear Formula
CH3SO2C6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 136417 external link
Packaging
1 g in glass bottle
10 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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