1-ethynyl-4-(propan-2-yl)benzene

• ChemBase ID: 118913
• Molecular Formular: C11H12
• Molecular Mass: 144.21298
• Monoisotopic Mass: 144.09390038
• SMILES: C(#C)c1ccc(cc1)C(C)C
• Canonical SMILES: C#Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C11H12/c1-4-10-5-7-11(8-6-10)9(2)3/h1,5-9H,2-3H3
• InChIKey: CODCGGILXPHCLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynyl-4-(propan-2-yl)benzene
• IUPAC Traditional name: 1-ethynyl-4-isopropylbenzene
• Synonyms: 1-ethynyl-4-isopropylbenzene; 4'-Isopropylphenylacetylene; 1-Ethynyl-4-isopropyl-benzene

Database IDs

• CAS Number: 23152-99-0
• MDL Number: MFCD03839988
• PubChem SID: 162102835
• PubChem CID: 637501

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3690903
• LogD (pH = 7.4): 3.3690903
• Log P: 3.3690903
• Molar Refractivity: 45.4211 cm^3
• Polarizability: 18.423567 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.0397

Product Information

• Purity: 95+%; 98%