thiophen-3-ylmethanol

• ChemBase ID: 68916
• Molecular Formular: C5H6OS
• Molecular Mass: 114.16554
• Monoisotopic Mass: 114.01393581
• SMILES: C(O)c1cscc1
• Canonical SMILES: OCc1cscc1
• InChI: InChI=1S/C5H6OS/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2
• InChIKey: BOWIFWCBNWWZOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophen-3-ylmethanol; (thiophen-3-yl)methanol
• IUPAC Traditional name: thiophen-3-ylmethanol
• Synonyms: (Thien-3-yl)methanol; 3-(Hydroxymethyl)thiophene 98+%; 3-Thiophenemethanol; Thiophen-3-ylmethanol; 3-(Hydroxymethyl)thiophene; 3-Thienylmethanol; 3-Thienylmethanol; 3-噻吩甲醇; 噻吩-3-甲醇

Database IDs

• CAS Number: 71637-34-8
• EC Number: 275-741-8
• MDL Number: MFCD00014534
• Beilstein Number: 106460
• PubChem SID: 162034646; 24859892
• PubChem CID: 123570

CALCULATED PROPERTIES

• Acid pKa: 14.6615095
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.986338
• LogD (pH = 7.4): 0.98633796
• Log P: 0.986338
• Molar Refractivity: 29.9797 cm^3
• Polarizability: 11.448727 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86-88 °C/10 mmHg(lit.); 86-88°C/10mm; 86-88°C/10mm
• Flash Point: 101 °C; 101°C; 110°C(230°F); 213.8 °F
• Density: 1.210; 1.211; 1.211 g/mL at 25 °C(lit.)
• Refractive Index: 1.5650; n20/D 1.564(lit.)
• Hydrophobicity(logP): 0.75

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C5H6OS

DETAILS

Sigma Aldrich - 332399

Packaging
5 g in glass bottle