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13205-48-6 molecular structure
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4-(methylsulfanyl)benzoic acid

ChemBase ID: 75372
Molecular Formular: C8H8O2S
Molecular Mass: 168.21292
Monoisotopic Mass: 168.0245005
SMILES and InChIs

SMILES:
S(c1ccc(cc1)C(=O)O)C
Canonical SMILES:
CSc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey:
KWHCPERWLHBLOT-UHFFFAOYSA-N

Cite this record

CBID:75372 http://www.chembase.cn/molecule-75372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(methylsulfanyl)benzoic acid
IUPAC Traditional name
P-methiobenzoic acid
Synonyms
4-(Methylthio)benzoic acid
4-(Methylmercapto)benzoic acid
4-(Methylthio)benzoic acid
4-(methylsulfanyl)benzoic acid
4-(甲基巯基)苯甲酸
4-(甲硫基)苯甲酸
4-(甲基硫代)苯甲酸
CAS Number
13205-48-6
EC Number
236-171-5
MDL Number
MFCD00002555
Beilstein Number
2082809
PubChem SID
24848733
162040290
PubChem CID
83230

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.108214  H Acceptors
H Donor LogD (pH = 5.5) 0.85313964 
LogD (pH = 7.4) -0.8347119  Log P 2.2590458 
Molar Refractivity 46.0731 cm3 Polarizability 17.539352 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
192-196 °C(lit.) expand Show data source
193-196°C expand Show data source
Hydrophobicity(logP)
2.508 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
CH3SC6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 145521 external link
Packaging
1, 5 g in glass bottle
25 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 145521.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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