4-(ethylsulfanyl)benzoic acid

• ChemBase ID: 149746
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 13205-49-7
• EC Number: 236-172-0
• MDL Number: MFCD00002556
• PubChem SID: 162243908; 24851902
• PubChem CID: 83231

CALCULATED PROPERTIES

• Acid pKa: 4.1027174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1009263
• LogD (pH = 7.4): -0.585153
• Log P: 2.512076
• Molar Refractivity: 50.8709 cm^3
• Polarizability: 19.378338 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C; 145-147 °C(lit.)
• Hydrophobicity(logP): 3.037

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 99%
• Linear Formula: C2H5SC6H4CO2H

DETAILS

Sigma Aldrich - 199265

Packaging
1 g in glass bottle