(3-chlorothiophen-2-yl)methanol

• ChemBase ID: 71379
• Molecular Formular: C5H5ClOS
• Molecular Mass: 148.6106
• Monoisotopic Mass: 147.97496346
• SMILES: c1(c(ccs1)Cl)CO
• Canonical SMILES: OCc1sccc1Cl
• InChI: InChI=1S/C5H5ClOS/c6-4-1-2-8-5(4)3-7/h1-2,7H,3H2
• InChIKey: CAAOMIYPIICAKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chlorothiophen-2-yl)methanol
• IUPAC Traditional name: (3-chlorothiophen-2-yl)methanol
• Synonyms: 3-Chlorothiophene-2-methanol

Database IDs

• CAS Number: 193602-41-4
• MDL Number: MFCD06203004
• PubChem SID: 162036969
• PubChem CID: 22134638

CALCULATED PROPERTIES

• Acid pKa: 14.234671
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7228221
• LogD (pH = 7.4): 1.7228221
• Log P: 1.7228221
• Molar Refractivity: 34.5686 cm^3
• Polarizability: 13.406936 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 98%