5-(4-fluorophenyl)thiophene-2-carboxylic acid

• ChemBase ID: 41834
• Molecular Formular: C11H7FO2S
• Molecular Mass: 222.2354832
• Monoisotopic Mass: 222.01507868
• SMILES: s1c(ccc1c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C11H7FO2S/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
• InChIKey: YOFXYDVYMHOXSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(4-fluorophenyl)thiophene-2-carboxylic acid
• Synonyms: 5-(4-Fluorophenyl)-2-thiophenecarboxylic acid; 2-Carboxy-5-(4-fluorophenyl)thiophene; 1-(5-Carboxythien-2-yl)-4-fluorobenzene; 5-(4-Fluorophenyl)-2-thenoic acid; 5-(4-Fluorophenyl)thiophene-2-carboxylic acid; 5-(4-Fluorophenyl)thiophene-2-carboxylic acid; 5-(4-氟苯基)噻吩-2-羧酸

Database IDs

• CAS Number: 115933-30-7
• MDL Number: MFCD01316570
• PubChem SID: 24883645; 162046597
• PubChem CID: 1873401

CALCULATED PROPERTIES

• Acid pKa: 3.3495572
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1946162
• LogD (pH = 7.4): -0.084779434
• Log P: 3.3303435
• Molar Refractivity: 55.3408 cm^3
• Polarizability: 21.951632 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250-252°C; 250-254 °C(lit.); 250-254°C; 251 - 253 °C; 251-253°C
• Hydrophobicity(logP): 3.898

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >95%; 95%; 97%
• Empirical Formula (Hill Notation): C11H7FO2S

DETAILS

Sigma Aldrich - 649341

Packaging
1 g in glass bottle