1-(5-chlorothiophen-2-yl)propan-2-ol

• ChemBase ID: 243547
• Molecular Formular: C7H9ClOS
• Molecular Mass: 176.66376
• Monoisotopic Mass: 176.00626359
• SMILES: s1c(ccc1CC(O)C)Cl
• Canonical SMILES: CC(Cc1ccc(s1)Cl)O
• InChI: InChI=1S/C7H9ClOS/c1-5(9)4-6-2-3-7(8)10-6/h2-3,5,9H,4H2,1H3
• InChIKey: CAIQWSAXTHHQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chlorothiophen-2-yl)propan-2-ol
• IUPAC Traditional name: 1-(5-chlorothiophen-2-yl)propan-2-ol
• Synonyms: 1-(5-chlorothiophen-2-yl)propan-2-ol

Database IDs

• MDL Number: MFCD16820996
• PubChem SID: 164299457
• PubChem CID: 22463316

CALCULATED PROPERTIES

• Acid pKa: 15.38267
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5940542
• LogD (pH = 7.4): 2.5940542
• Log P: 2.5940542
• Molar Refractivity: 43.0127 cm^3
• Polarizability: 17.010897 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.043

Product Information

• Purity: 95%