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13205-49-7 molecular structure
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4-(ethylsulfanyl)benzoic acid

ChemBase ID: 149746
Molecular Formular: C9H10O2S
Molecular Mass: 182.2395
Monoisotopic Mass: 182.04015056
SMILES and InChIs

SMILES:
CCSc1ccc(cc1)C(=O)O
Canonical SMILES:
CCSc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C9H10O2S/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKey:
LDYCQBKCUOVGDA-UHFFFAOYSA-N

Cite this record

CBID:149746 http://www.chembase.cn/molecule-149746.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(ethylsulfanyl)benzoic acid
IUPAC Traditional name
4-(ethylsulfanyl)benzoic acid
Synonyms
4-(Ethylthio)benzoic acid
4-(ethylsulfanyl)benzoic acid
4-(乙硫基)苯甲酸
CAS Number
13205-49-7
EC Number
236-172-0
MDL Number
MFCD00002556
PubChem SID
24851902
162243908
PubChem CID
83231

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 83231 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1027174  H Acceptors
H Donor LogD (pH = 5.5) 1.1009263 
LogD (pH = 7.4) -0.585153  Log P 2.512076 
Molar Refractivity 50.8709 cm3 Polarizability 19.378338 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
134 - 136°C expand Show data source
145-147 °C(lit.) expand Show data source
Hydrophobicity(logP)
3.037 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 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
99% expand Show data source
Linear Formula
C2H5SC6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 199265 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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