cyclopropyl(4-ethoxyphenyl)methanone

• ChemBase ID: 139326
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: CCOc1ccc(cc1)C(=O)C1CC1
• Canonical SMILES: CCOc1ccc(cc1)C(=O)C1CC1
• InChI: InChI=1S/C12H14O2/c1-2-14-11-7-5-10(6-8-11)12(13)9-3-4-9/h5-9H,2-4H2,1H3
• InChIKey: GLZVGOOXNYUJMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropyl(4-ethoxyphenyl)methanone
• IUPAC Traditional name: cyclopropyl(4-ethoxyphenyl)methanone
• Synonyms: Cyclopropyl 4-ethoxyphenyl ketone; 环丙基-4-乙氧苯基甲酮

Database IDs

• CAS Number: 75343-44-1
• MDL Number: MFCD04974106
• PubChem SID: 162233574; 24881454
• PubChem CID: 3449314

CALCULATED PROPERTIES

• Acid pKa: 18.036982
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5098262
• LogD (pH = 7.4): 2.5098262
• Log P: 2.5098262
• Molar Refractivity: 55.0718 cm^3
• Polarizability: 21.373652 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-69 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: C3H5COC6H4OC2H5

DETAILS

Sigma Aldrich - 593559

Packaging
1 g in glass bottle