4-phenylthiophene-2-carboxylic acid

• ChemBase ID: 74626
• Molecular Formular: C11H8O2S
• Molecular Mass: 204.24502
• Monoisotopic Mass: 204.0245005
• SMILES: s1cc(c2ccccc2)cc1C(=O)O
• Canonical SMILES: OC(=O)c1scc(c1)c1ccccc1
• InChI: InChI=1S/C11H8O2S/c12-11(13)10-6-9(7-14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)
• InChIKey: DOAFBJFYWLESRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylthiophene-2-carboxylic acid
• IUPAC Traditional name: 4-phenylthiophene-2-carboxylic acid
• Synonyms: 2-Carboxy-4-phenylthiophene; 4-Phenylthiophene-2-carboxylic acid; 4-Phenylthiophene-2-carboxylic acid; 4-苯基噻吩-2-甲酸

Database IDs

• CAS Number: 21676-88-0
• MDL Number: MFCD03408007
• PubChem SID: 162039545
• PubChem CID: 1223184

CALCULATED PROPERTIES

• Acid pKa: 3.331641
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0381482
• LogD (pH = 7.4): -0.2282691
• Log P: 3.1909354
• Molar Refractivity: 55.3403 cm^3
• Polarizability: 22.26949 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C; 164-170 °C; 164-170°C
• Hydrophobicity(logP): 3.537

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• 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): C11H8O2S

DETAILS

Sigma Aldrich - 686905

Packaging
1 g in glass bottle