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90536-66-6 molecular structure
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2-(4-methanesulfonylphenyl)acetic acid

ChemBase ID: 10131
Molecular Formular: C9H10O4S
Molecular Mass: 214.2383
Monoisotopic Mass: 214.0299798
SMILES and InChIs

SMILES:
S(=O)(=O)(C)c1ccc(cc1)CC(=O)O
Canonical SMILES:
OC(=O)Cc1ccc(cc1)S(=O)(=O)C
InChI:
InChI=1S/C9H10O4S/c1-14(12,13)8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey:
HGGWOSYNRVOQJH-UHFFFAOYSA-N

Cite this record

CBID:10131 http://www.chembase.cn/molecule-10131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methanesulfonylphenyl)acetic acid
IUPAC Traditional name
(4-methanesulfonylphenyl)acetic acid
Synonyms
4-(Methylsulphonyl)phenylacetic acid
4-Methylsulfonylphenylacetic acid
4-(Methylsulfonyl)phenylacetic acid
4-(METHYLSULFONYL)PHENYLACETIC ACID
4-(Methanesulfonyl)phenylacetic acid
4-(甲磺酰基)苯乙酸
4-甲烷磺酰基 苯乙酸
CAS Number
90536-66-6
EC Number
000-000-0
MDL Number
MFCD00216495
Beilstein Number
2646649
PubChem SID
24880970
160973438
PubChem CID
572345

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2761297  H Acceptors
H Donor LogD (pH = 5.5) -1.7541807 
LogD (pH = 7.4) -2.9797454  Log P 0.45130265 
Molar Refractivity 51.3692 cm3 Polarizability 20.56783 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
134-138°C expand Show data source
136-140 °C(lit.) expand Show data source
137-138°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
36 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
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
H315-H319-H335 expand Show data source
H319 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
97% expand Show data source
98% expand Show data source
Linear Formula
H3CSO2C6H4CH2CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 579114 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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