thiophen-2-ylmethanol

• ChemBase ID: 90307
• Molecular Formular: C5H6OS
• Molecular Mass: 114.16554
• Monoisotopic Mass: 114.01393581
• SMILES: s1c(ccc1)CO
• Canonical SMILES: OCc1cccs1
• InChI: InChI=1S/C5H6OS/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
• InChIKey: ZPHGMBGIFODUMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophen-2-ylmethanol; (thiophen-2-yl)methanol
• IUPAC Traditional name: 2-hydroxymethylthiophene
• Synonyms: 2-thienylmethanol; 2-(Hydroxymethyl)thiophene; 2-Thienyl carbinol; Thenyl alcohol; 2-Thiophenemethanol; 2-THENYL ALCOHOL; (Thien-2-yl)methanol; 2-(Hydroxymethyl)thiophene; 2-Thienylmethanol; Thiophen-2-ylMethanol; 2-(羟甲基)噻吩; 噻吩-2-甲醇; 噻吩甲醇; 2-噻吩甲醇; 噻吩-2-甲醇

Database IDs

• CAS Number: 636-72-6
• EC Number: 211-264-3
• MDL Number: MFCD00005454
• Beilstein Number: 383595
• PubChem SID: 24900125; 162077127
• PubChem CID: 69467

CALCULATED PROPERTIES

• Acid pKa: 14.519799
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1187774
• LogD (pH = 7.4): 1.1187774
• Log P: 1.1187774
• Molar Refractivity: 29.7638 cm^3
• Polarizability: 11.452237 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 0°C
• Boiling Point: 206-207°C; 206-207°C; 207 °C(lit.)
• Flash Point: >110°C; >110°C(230°F); 110 °C; 230 °F
• Density: 1.205; 1.205 g/mL at 25 °C(lit.); 1.206
• Refractive Index: 1.5650; n20/D 1.564(lit.)

Safety Information

• Storage Warning: Air Sensitive; Irritant/Keep Cold
• German water hazard class: 3
• Safety Statements: 24/25
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

MP Biomedicals - 05213322

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T32654

Packaging
25, 100 g in glass bottle