3-[(4-methylphenyl)sulfanyl]propanoic acid

• ChemBase ID: 113743
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: C(=O)(CCSc1ccc(cc1)C)O
• Canonical SMILES: OC(=O)CCSc1ccc(cc1)C
• InChI: InChI=1S/C10H12O2S/c1-8-2-4-9(5-3-8)13-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
• InChIKey: ZRYGVBRPRKRFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylphenyl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(4-methylphenyl)sulfanyl]propanoic acid
• Synonyms: 3-[(4-Methylphenyl)thio]propanoic acid; 3-(p-Tolylthio)propionic acid; 3-[(4-Methylphenyl)thio]propionic acid; 3-p-Tolylsulfanyl-propionic acid; 3-(对甲苯基硫)丙酸; 3-[(4-甲基苯基)硫基]丙酸

Database IDs

• CAS Number: 13739-35-0
• EC Number: 237-311-8
• MDL Number: MFCD00094954
• PubChem SID: 24884143; 162099323
• PubChem CID: 83694

CALCULATED PROPERTIES

• Acid pKa: 4.5151353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6996849
• LogD (pH = 7.4): -0.070599586
• Log P: 2.7261024
• Molar Refractivity: 54.6913 cm^3
• Polarizability: 21.168766 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-71 °C(lit.); 71 - 73°C
• Partition Coefficient: 2.389
• Hydrophobicity(logP): 2.712

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C10H12O2S

DETAILS

Sigma Aldrich - 656062

Packaging
5, 25 g in glass bottle