[(1R)-2-benzoylcyclopropyl](phenyl)methanone

• ChemBase ID: 137811
• Molecular Formular: C17H14O2
• Molecular Mass: 250.29186
• Monoisotopic Mass: 250.09937969
• SMILES: c1ccc(cc1)C(=O)[C@@H]1CC1C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)C1C[C@H]1C(=O)c1ccccc1
• InChI: InChI=1S/C17H14O2/c18-16(12-7-3-1-4-8-12)14-11-15(14)17(19)13-9-5-2-6-10-13/h1-10,14-15H,11H2/t14-,15?/m1/s1
• InChIKey: GORKAYCJASPOSC-GICMACPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R)-2-benzoylcyclopropyl](phenyl)methanone
• IUPAC Traditional name: [(1R)-2-benzoylcyclopropyl](phenyl)methanone
• Synonyms: trans-1,2-Dibenzoylcyclopropane; 反式-1,2-二苯甲酰环丙烷

Database IDs

• CAS Number: 38400-84-9
• MDL Number: MFCD00134217
• PubChem SID: 162232072
• PubChem CID: 45157503

CALCULATED PROPERTIES

• Acid pKa: 14.140771
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2876732
• LogD (pH = 7.4): 3.287673
• Log P: 3.2876732
• Molar Refractivity: 73.917 cm^3
• Polarizability: 28.51695 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-105 °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: 97%
• Empirical Formula (Hill Notation): C17H14O2