2-(thiophen-2-yl)ethan-1-ol

• ChemBase ID: 91097
• Molecular Formular: C6H8OS
• Molecular Mass: 128.19212
• Monoisotopic Mass: 128.02958588
• SMILES: s1c(ccc1)CCO
• Canonical SMILES: OCCc1cccs1
• InChI: InChI=1S/C6H8OS/c7-4-3-6-2-1-5-8-6/h1-2,5,7H,3-4H2
• InChIKey: VMJOFTHFJMLIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(thiophen-2-yl)ethanol
• Synonyms: 2-(2-Thienyl)ethanol; 2-(2-Hydroxyethyl)thiophene; 2-Thiopheneethanol; 2-(Thien-2-yl)ethanol; 2-(2-Hydroxyethyl)thiophene; 2-Thiopheneethanol; 2-(2-噻吩基)乙醇; 2-(2-羟乙基)噻吩; 2-噻吩乙醇; 2-(2-噻吩基)乙醇

Database IDs

• CAS Number: 5402-55-1
• EC Number: 226-452-0
• MDL Number: MFCD00005462
• Beilstein Number: 106985
• PubChem SID: 24890162; 162077801; 24900076
• PubChem CID: 79400

CALCULATED PROPERTIES

• Acid pKa: 15.6826725
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4074386
• LogD (pH = 7.4): 1.4074386
• Log P: 1.4074386
• Molar Refractivity: 34.6292 cm^3
• Polarizability: 13.208791 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 107-108°C/12mm; 107-109°C/12mm; 108-109 °C/13 mmHg(lit.)
• Flash Point: 101°C; 101°C(213°F); 105 °C; 221 °F
• Density: 1.150; 1.153 g/mL at 25 °C(lit.)
• Refractive Index: 1.5510; n20/D 1.551; n20/D 1.551(lit.)

Safety Information

• Storage Warning: Irritant/Keep Cold
• German water hazard class: 3
• Safety Statements: 24/25
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥95.0% (GC); 98%
• Grade: technical
• Empirical Formula (Hill Notation): C6H8OS

DETAILS

Sigma Aldrich - T27855

Packaging
5, 25, 100 g in glass bottle