5-hexylthiophene-2-carboxylic acid

• ChemBase ID: 142476
• Molecular Formular: C11H16O2S
• Molecular Mass: 212.30854
• Monoisotopic Mass: 212.08710075
• SMILES: CCCCCCc1ccc(s1)C(=O)O
• Canonical SMILES: CCCCCCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C11H16O2S/c1-2-3-4-5-6-9-7-8-10(14-9)11(12)13/h7-8H,2-6H2,1H3,(H,12,13)
• InChIKey: PZDADHXWGFTYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hexylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-hexylthiophene-2-carboxylic acid
• Synonyms: 5-Hexyl-2-thiophenecarboxylic acid; 5-己基-2-噻吩羧酸

Database IDs

• CAS Number: 90619-86-6
• MDL Number: MFCD01927415
• PubChem SID: 162236705
• PubChem CID: 13128269

CALCULATED PROPERTIES

• Acid pKa: 3.3712337
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2973588
• LogD (pH = 7.4): 1.0024056
• Log P: 4.412414
• Molar Refractivity: 58.1884 cm^3
• Polarizability: 22.307505 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-64 °C

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H16O2S

DETAILS

Sigma Aldrich - 708305

Packaging
1 g in glass bottle