(4-methylthiophen-2-yl)methanol

• ChemBase ID: 76148
• Molecular Formular: C6H8OS
• Molecular Mass: 128.19212
• Monoisotopic Mass: 128.02958588
• SMILES: s1c(cc(c1)C)CO
• Canonical SMILES: Cc1cc(sc1)CO
• InChI: InChI=1S/C6H8OS/c1-5-2-6(3-7)8-4-5/h2,4,7H,3H2,1H3
• InChIKey: AUQLBQWHCWBCAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methylthiophen-2-yl)methanol
• IUPAC Traditional name: (4-methylthiophen-2-yl)methanol
• Synonyms: 4-methylthiophene 2-ylmethanol; 2-(Hydroxymethyl)-4-methylthiophene

Database IDs

• CAS Number: 74395-18-9
• MDL Number: MFCD06411545
• PubChem SID: 162041063
• PubChem CID: 2795527

CALCULATED PROPERTIES

• Acid pKa: 14.631354
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6321988
• LogD (pH = 7.4): 1.6321988
• Log P: 1.6321988
• Molar Refractivity: 34.805 cm^3
• Polarizability: 13.204319 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60-62°C/4mm
• Refractive Index: 1.5512

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Store under Argon/Keep Cold

Product Information

• Purity: 97%