3-[4-(methylsulfanyl)phenyl]propanoic acid

• ChemBase ID: 10636
• Molecular Formular: C10H12O2S
• Molecular Mass: 196.26608
• Monoisotopic Mass: 196.05580062
• SMILES: c1c(ccc(c1)CCC(=O)O)SC
• Canonical SMILES: CSc1ccc(cc1)CCC(=O)O
• InChI: InChI=1S/C10H12O2S/c1-13-9-5-2-8(3-6-9)4-7-10(11)12/h2-3,5-6H,4,7H2,1H3,(H,11,12)
• InChIKey: ASTVFRXZLBGVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(methylsulfanyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-[4-(methylsulfanyl)phenyl]propanoic acid
• Synonyms: 3-[4-(Methylthio)phenyl]propionic acid; 4-(Methylthio)benzenepropanoic acid; 3-(4-Methylthiophenyl)propionic acid; 3-[4-(Methylthio)phenyl]propionic acid; 4-(甲硫基)苯丙酸; 3-(4-甲硫基苯基)丙酸

Database IDs

• CAS Number: 138485-81-1
• MDL Number: MFCD03425696
• PubChem SID: 160973943; 24884147
• PubChem CID: 3801098

CALCULATED PROPERTIES

• Acid pKa: 4.451337
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5993626
• LogD (pH = 7.4): -0.16412649
• Log P: 2.68378
• Molar Refractivity: 54.7255 cm^3
• Polarizability: 21.243227 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C; 97-102°C; 98-102 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 41
• Safety Statements: 26-36/37/39; 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335; H318
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 97%
• Linear Formula: CH3SC6H4CH2CH2CO2H

DETAILS

Sigma Aldrich - 656135

Packaging
1, 5 g in glass bottle