2-(ethylsulfanyl)benzoic acid

• ChemBase ID: 37613
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: c1(C(=O)O)c(SCC)cccc1
• Canonical SMILES: CCSc1ccccc1C(=O)O
• InChI: InChI=1S/C9H10O2S/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
• InChIKey: GLGKZKZNXSHACI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylsulfanyl)benzoic acid
• IUPAC Traditional name: 2-(ethylsulfanyl)benzoic acid
• Synonyms: 2-(Ethylthio)benzoic acid

Database IDs

• CAS Number: 21101-79-1
• MDL Number: MFCD00094046
• PubChem SID: 161000920
• PubChem CID: 425758

CALCULATED PROPERTIES

• Acid pKa: 3.4156656
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4394897
• LogD (pH = 7.4): -0.8868266
• Log P: 2.512076
• Molar Refractivity: 50.8709 cm^3
• Polarizability: 19.383146 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Partition Coefficient: 2.686
• Hydrophobicity(logP): 2.337

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%