(1R,8S)-11-(propan-2-ylidene)tricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene

• ChemBase ID: 137676
• Molecular Formular: C14H14
• Molecular Mass: 182.26096
• Monoisotopic Mass: 182.10955045
• SMILES: CC(=C1[C@@H]2C=C[C@H]1c1c2cccc1)C
• Canonical SMILES: CC(=C1[C@@H]2C=C[C@H]1c1c2cccc1)C
• InChI: InChI=1S/C14H14/c1-9(2)14-12-7-8-13(14)11-6-4-3-5-10(11)12/h3-8,12-13H,1-2H3/t12-,13+
• InChIKey: RRINDAPCHOTJQK-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,8S)-11-(propan-2-ylidene)tricyclo[6.2.1.0^2,^7]undeca-2(7),3,5,9-tetraene
• IUPAC Traditional name: (1R,8S)-11-(propan-2-ylidene)tricyclo[6.2.1.0^2,^7]undeca-2(7),3,5,9-tetraene
• Synonyms: 1,4-Dihydro-9-isopropylidene-1,4-methanonaphthalene; 1,4-二氢-9-异亚丙基-1,4-亚甲基萘

Database IDs

• CAS Number: 7350-72-3
• MDL Number: MFCD00216595
• PubChem SID: 162231938
• PubChem CID: 12259287

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2986915
• LogD (pH = 7.4): 3.2986915
• Log P: 3.2986915
• Molar Refractivity: 61.6324 cm^3
• Polarizability: 23.211647 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-93 °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: 99%
• Empirical Formula (Hill Notation): C14H14