2-[2-(methylsulfanyl)phenoxy]acetic acid

• ChemBase ID: 44720
• Molecular Formular: C9H10O3S
• Molecular Mass: 198.2389
• Monoisotopic Mass: 198.03506518
• SMILES: C(=O)(COc1c(SC)cccc1)O
• Canonical SMILES: CSc1ccccc1OCC(=O)O
• InChI: InChI=1S/C9H10O3S/c1-13-8-5-3-2-4-7(8)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: FMIXTGCPNDLWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(methylsulfanyl)phenoxy]acetic acid
• IUPAC Traditional name: 2-(methylsulfanyl)phenoxyacetic acid
• Synonyms: 2-[2-(Methylsulfanyl)phenoxy]acetic acid

Database IDs

• CAS Number: 3395-40-2
• MDL Number: MFCD09972274
• PubChem SID: 162049483
• PubChem CID: 20086037

CALCULATED PROPERTIES

• Acid pKa: 3.573738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0010926657
• LogD (pH = 7.4): -1.4302497
• Log P: 1.921775
• Molar Refractivity: 51.3647 cm^3
• Polarizability: 20.107616 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 168 °C; 167-168°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%