3-(1-benzothiophen-2-yl)propanoic acid

• ChemBase ID: 139892
• Molecular Formular: C11H10O2S
• Molecular Mass: 206.2609
• Monoisotopic Mass: 206.04015056
• SMILES: c1ccc2c(c1)cc(s2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cc2c(s1)cccc2
• InChI: InChI=1S/C11H10O2S/c12-11(13)6-5-9-7-8-3-1-2-4-10(8)14-9/h1-4,7H,5-6H2,(H,12,13)
• InChIKey: KWKJBEPHOXIJJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzothiophen-2-yl)propanoic acid
• IUPAC Traditional name: 3-(1-benzothiophen-2-yl)propanoic acid
• Synonyms: 3-(Benzo[b]thiophen-2-yl)propionic acid; Benzo[b]thiophene-2-propionic acid; 3-(苯并[b]噻吩-2-基)丙酸; 苯并[b]噻吩-2-丙酸

Database IDs

• CAS Number: 42768-60-5
• MDL Number: MFCD09265128
• PubChem SID: 162234139; 24885500
• PubChem CID: 12713652

CALCULATED PROPERTIES

• Acid pKa: 5.134942
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5434868
• LogD (pH = 7.4): 0.81962156
• Log P: 3.064027
• Molar Refractivity: 55.2448 cm^3
• Polarizability: 22.521788 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-141 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H10O2S

DETAILS

Sigma Aldrich - 679569

Packaging
1 g in glass bottle