2-(thiophene-2-carbonyl)benzoic acid

• ChemBase ID: 142894
• Molecular Formular: C12H8O3S
• Molecular Mass: 232.25512
• Monoisotopic Mass: 232.01941512
• SMILES: c1ccc(c(c1)C(=O)c1cccs1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1C(=O)c1cccs1
• InChI: InChI=1S/C12H8O3S/c13-11(10-6-3-7-16-10)8-4-1-2-5-9(8)12(14)15/h1-7H,(H,14,15)
• InChIKey: KPJANWLDEVDGEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophene-2-carbonyl)benzoic acid
• IUPAC Traditional name: 2-(thiophene-2-carbonyl)benzoic acid
• Synonyms: 2-(2-Thenoyl)benzoic acid; 2-(Thiophene-2-carbonyl)benzoic acid; 2-(2-Thienylcarbonyl)benzoic acid; 2-(thien-2-ylcarbonyl)benzoic acid; 2-(2-噻吩甲酰基)苯甲酸; 2-(噻吩-2-羰基)苯甲酸; 2-(2-噻吩基羰基)苯甲酸

Database IDs

• CAS Number: 46496-80-4
• MDL Number: MFCD00101021
• PubChem SID: 24884094; 162237120
• PubChem CID: 282654

CALCULATED PROPERTIES

• Acid pKa: 3.2628188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7849835
• LogD (pH = 7.4): -0.43065095
• Log P: 3.0030632
• Molar Refractivity: 60.7796 cm^3
• Polarizability: 22.9986 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C; 143-147 °C(lit.)
• Hydrophobicity(logP): 2.076

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C12H8O3S

DETAILS

Sigma Aldrich - 655287

Packaging
1, 10 g in glass bottle