1-ethoxy-4-ethynylbenzene

• ChemBase ID: 69436
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: C(#C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C#C
• InChI: InChI=1S/C10H10O/c1-3-9-5-7-10(8-6-9)11-4-2/h1,5-8H,4H2,2H3
• InChIKey: FRGNOZUOTHMJSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-4-ethynylbenzene
• IUPAC Traditional name: 1-ethoxy-4-ethynylbenzene
• Synonyms: 1-ethoxy-4-eth-1-ynylbenzene; 1-Ethoxy-4-ethynylbenzene; 4-Ethoxyphenylacetylene; 1-ethoxy-4-ethynylbenzene; 1-Ethoxy-4-ethynyl-benzene

Database IDs

• CAS Number: 79887-14-2
• MDL Number: MFCD00173880
• PubChem SID: 162035162
• PubChem CID: 2775124

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3232179
• LogD (pH = 7.4): 2.3232179
• Log P: 2.3232179
• Molar Refractivity: 42.4421 cm^3
• Polarizability: 17.279278 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.86

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%