2-(thiophen-3-yl)ethan-1-ol

• ChemBase ID: 77084
• Molecular Formular: C6H8OS
• Molecular Mass: 128.19212
• Monoisotopic Mass: 128.02958588
• SMILES: OCCc1cscc1
• Canonical SMILES: OCCc1cscc1
• InChI: InChI=1S/C6H8OS/c7-3-1-6-2-4-8-5-6/h2,4-5,7H,1,3H2
• InChIKey: YYPNNBPPDFTQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-(thiophen-3-yl)ethanol
• Synonyms: 2-(3-Thienyl)ethanol; 3-(2-Hydroxyethyl)thiophene; 3-Thiopheneethanol; 2-(thiophen-3-yl)ethan-1-ol; 2-(Thiophen-3-yl)ethanol; 2-(Thien-3-yl)ethan-1-ol; 3-(2-Hydroxyethyl)thiophene; 2-(3-噻吩基)乙醇; 3-(2-羟乙基)噻吩; 3-噻吩乙醇; 3-噻吩基乙醇

Database IDs

• CAS Number: 13781-67-4
• EC Number: 237-434-7
• MDL Number: MFCD00009766
• Beilstein Number: 107080
• PubChem SID: 24853712; 162041958
• PubChem CID: 83731

CALCULATED PROPERTIES

• Acid pKa: 15.800439
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2749993
• LogD (pH = 7.4): 1.2749993
• Log P: 1.2749993
• Molar Refractivity: 34.7347 cm^3
• Polarizability: 13.205688 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Boiling Point: 110-111 °C/14 mmHg(lit.); 110-111°C/14mm
• Flash Point: 197.6 °F; 92 °C; 92°C(197°F)
• Density: 1.144 g/mL at 25 °C(lit.); 1.159
• Refractive Index: 1.5530; n20/D 1.552(lit.)
• Hydrophobicity(logP): 0.979

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 98%; 99%
• Empirical Formula (Hill Notation): C6H8OS

DETAILS

Sigma Aldrich - 228796

Packaging
5, 25 g in glass bottle