[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-yl](phenyl)methanone

• ChemBase ID: 148537
• Molecular Formular: C14H14O
• Molecular Mass: 198.26036
• Monoisotopic Mass: 198.10446507
• SMILES: c1ccc(cc1)C(=O)C1C[C@H]2C[C@@H]1C=C2
• Canonical SMILES: O=C(c1ccccc1)C1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C14H14O/c15-14(11-4-2-1-3-5-11)13-9-10-6-7-12(13)8-10/h1-7,10,12-13H,8-9H2/t10-,12+,13?/m1/s1
• InChIKey: RMHYEJKELLBHSV-FVBASEICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,4R)-bicyclo[2.2.1]hept-5-en-2-yl](phenyl)methanone
• IUPAC Traditional name: [(1R,4R)-bicyclo[2.2.1]hept-5-en-2-yl](phenyl)methanone
• Synonyms: 5-Norbornen-2-yl phenyl ketone; 2-Benzoyl-5-norbornene,mixture of endo and exo; 5-降冰烯-2-基苯基酮; 2-苯甲酰基-5-降冰片烯，内型和外型混合物

Database IDs

• CAS Number: 6056-35-5
• EC Number: 227-983-0
• MDL Number: MFCD00167569
• PubChem SID: 162242712; 24847198
• PubChem CID: 71311346

CALCULATED PROPERTIES

• Acid pKa: 18.086643
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9482176
• LogD (pH = 7.4): 2.9482176
• Log P: 2.9482176
• Molar Refractivity: 61.4736 cm^3
• Polarizability: 23.436743 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122-124 °C/2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.115 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.568(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H14O

DETAILS

Sigma Aldrich - 115061

Packaging
5 g in glass bottle