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

• ChemBase ID: 74469
• Molecular Formular: C10H8O2S
• Molecular Mass: 192.23432
• Monoisotopic Mass: 192.0245005
• SMILES: s1cc(c2c1cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cc1csc2c1cccc2
• InChI: InChI=1S/C10H8O2S/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)
• InChIKey: VFZQJKXVHYZXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzothiophen-3-yl)acetic acid
• IUPAC Traditional name: 1-benzothiophen-3-ylacetic acid
• Synonyms: Thianaphthene-3-acetic acid; Benzo[b]thiophene-3-acetic acid; 2-(1-benzothiophen-3-yl)acetic acid; 2-benzo[b]thiophen-3-ylacetic acid; 1-Benzothiophen-3-ylacetic acid; (Benzo[b]thiophen-3-yl)acetic acid; 苯并[b]噻吩-3-乙酸

Database IDs

• CAS Number: 1131-09-5
• EC Number: 214-461-2
• MDL Number: MFCD00051637
• Beilstein Number: 143357
• PubChem SID: 162039388
• PubChem CID: 70799

CALCULATED PROPERTIES

• Acid pKa: 4.996228
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8652284
• LogD (pH = 7.4): 0.11289216
• Log P: 2.4870188
• Molar Refractivity: 50.7057 cm^3
• Polarizability: 20.677752 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C; 106-108°C; 108-112°C
• Hydrophobicity(logP): 2.444

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: AF4800000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98+%