1-benzothiophene-2-carboxylic acid

• ChemBase ID: 67792
• Molecular Formular: C9H6O2S
• Molecular Mass: 178.20774
• Monoisotopic Mass: 178.00885043
• SMILES: c12c(cc(s1)C(=O)O)cccc2
• Canonical SMILES: OC(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11)
• InChIKey: DYSJMQABFPKAQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 1-benzothiophene-2-carboxylic acid
• Synonyms: Benzo[b]thiophene-2-carboxylic acid; 1-benzothiophene-2-carboxylic acid; Thianaphthene-2-carboxylic acid; Benzo[b]thiophene-2-carboxylic acid; Benzo[b]thiophene-2-carboxylic acid; Thianaphthene-2-carboxylic acid; 苯并[b]噻吩-2-羧酸; 苯并噻吩-2-甲酸; 苯并噻吩-2-羧酸

Database IDs

• CAS Number: 6314-28-9
• EC Number: 000-000-0
• MDL Number: MFCD00051636
• Beilstein Number: 124613
• Merck Index: 149345
• PubChem SID: 162033527; 24870414
• PubChem CID: 95864

CALCULATED PROPERTIES

• Acid pKa: 3.3227963
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.47809288
• LogD (pH = 7.4): -0.781879
• Log P: 2.639293
• Molar Refractivity: 46.4384 cm^3
• Polarizability: 18.838924 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-187°C; 236-242°C; 241 - 244°C; 241-244 °C(lit.)
• Hydrophobicity(logP): 3.033

Safety Information

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

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H6O2S

DETAILS

Sigma Aldrich - 467464

Packaging
5 g in glass bottle