3-chloro-1-(thiophen-2-yl)propan-1-ol

• ChemBase ID: 811851
• Molecular Formular: C7H9ClOS
• Molecular Mass: 176.66376
• Monoisotopic Mass: 176.00626359
• SMILES: C(CCCl)(O)c1sccc1
• Canonical SMILES: ClCCC(c1cccs1)O
• InChI: InChI=1S/C7H9ClOS/c8-4-3-6(9)7-2-1-5-10-7/h1-2,5-6,9H,3-4H2
• InChIKey: YISRPYKYTBBHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-(thiophen-2-yl)propan-1-ol
• IUPAC Traditional name: 3-chloro-1-(thiophen-2-yl)propan-1-ol
• Synonyms: 3-CHLORO-1-(2-THIENYL)-1-PROPANOL

Database IDs

• CAS Number: 164071-56-1

CALCULATED PROPERTIES

• Acid pKa: 14.016634
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.902994
• LogD (pH = 7.4): 1.9029939
• Log P: 1.902994
• Molar Refractivity: 43.6427 cm^3
• Polarizability: 16.98875 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%