CAS 13205-48-6|4-(Methylmercapto)benzoic acid|4-(Methylthio)benzoic acid|4-(甲硫基)苯甲酸|4-(methylsulfanyl)benzoic acid|4-(甲基巯基)苯甲酸|P-methiobenzoic acid|4-(Methylthio)benzoic acid|4-(甲基硫...

Molecular Formula

C₈H₈O₂S

Molecular Mass

168.21292

Exact Mass

168.0245005

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

Canonic Smiles

CSc1ccc(cc1)C(=O)O

Isomeric Smiles

S(c1ccc(cc1)C(=O)O)C

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

Polarizability

17.539352

Polar Surface Area

37.3

Rotatable Bonds

Lipinski's Rule of Five

true

Academic Data

PubChem

83230

Synonyms

4-(Methylthio)benzoic acid4-(甲基巯基)苯甲酸4-(Methylmercapto)benzoic acid4-(甲硫基)苯甲酸4-(Methylthio)benzoic acid4-(甲基硫代)苯甲酸4-(methylsulfanyl)benzoic acid

IUPAC Traditional name

P-methiobenzoic acid

IUPAC name

4-(methylsulfanyl)benzoic acid

CAS Number

Beilstein Number

PubChem SID

MDL Number

Safety Information

MSDS Link

Download link

Personal Protective Equipment

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

German water hazard class

Safety Statements

26-37

Irritant (Xi)

P261-P305+P351+P338-P302+P352-P321-P405-P501A

否

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

H315-H319-H335

36/37/38

Physical Property

192-196 °C(lit.)

193-196°C

2.508

Product Information

CH3SC6H4CO2H

97%

95%

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No Data Available

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Sigma Aldrich

145521

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.

No Data Available

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