1-(thiophen-2-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 291591
• Molecular Formular: C8H8O2S
• Molecular Mass: 168.21292
• Monoisotopic Mass: 168.0245005
• SMILES: O=C(C1(c2cccs2)CC1)O
• Canonical SMILES: OC(=O)C1(CC1)c1cccs1
• InChI: InChI=1S/C8H8O2S/c9-7(10)8(3-4-8)6-2-1-5-11-6/h1-2,5H,3-4H2,(H,9,10)
• InChIKey: JZGVANXRGMMXGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(thiophen-2-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(thiophen-2-yl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(Thiophen-2-yl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 162959-94-6
• MDL Number: MFCD16622241
• PubChem SID: 180677122
• PubChem CID: 18975706

CALCULATED PROPERTIES

• Acid pKa: 4.482989
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1035981
• LogD (pH = 7.4): -0.66353583
• Log P: 2.1591501
• Molar Refractivity: 41.5288 cm^3
• Polarizability: 16.179785 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%