5-[4-(methylsulfanyl)phenyl]thiophene-2-carboxylic acid

• ChemBase ID: 142362
• Molecular Formular: C12H10O2S2
• Molecular Mass: 250.3366
• Monoisotopic Mass: 250.01222156
• SMILES: CSc1ccc(cc1)c1ccc(s1)C(=O)O
• Canonical SMILES: CSc1ccc(cc1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C12H10O2S2/c1-15-9-4-2-8(3-5-9)10-6-7-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)
• InChIKey: XESWRPZAGPHDST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(methylsulfanyl)phenyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[4-(methylsulfanyl)phenyl]thiophene-2-carboxylic acid
• Synonyms: 5-[4-(Methylthio)phenyl]thiophene-2-carboxylic acid; 5-[4-(甲硫基)苯基]噻吩-2-羧酸

Database IDs

• CAS Number: 870703-97-2
• MDL Number: MFCD06801936
• PubChem SID: 162236592; 24883652
• PubChem CID: 16217867

CALCULATED PROPERTIES

• Acid pKa: 3.3490775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6796744
• LogD (pH = 7.4): 0.40062478
• Log P: 3.8158586
• Molar Refractivity: 67.8833 cm^3
• Polarizability: 27.159575 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-224 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H413
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H10O2S2

DETAILS

Sigma Aldrich - 649414

Packaging
1, 5 g in glass bottle