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67109-90-4

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Basic Information
CAS No.: 67109-90-4
Name: 1,2,2a,3,8,8a-hexahydro-3,8-methanocyclobuta[b]naphthalene
Molecular Structure:
Molecular Structure of 67109-90-4 (1,2,2a,3,8,8a-hexahydro-3,8-methanocyclobuta[b]naphthalene)
Formula: C13H14
Molecular Weight: 170.2503
Synonyms: 3, 8-Methanocyclobuta(b)naphthalene, 1, 2, 2a, 3, 8, 8a-hexahydro-, (2aα, 3α, 8α, 8aα)-;
Density: 1.123 g/cm3
Boiling Point: 266.3 °C at 760 mmHg
Flash Point: 107.5 °C
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Specification

The 1, 2, 2α, 3, 8, 8α-Hexahydro-3, 8-methanocyclobuta[b]naphthalene, with the CAS registry number 67109-90-4, is also known as 3, 8-Methanocyclobuta(b)naphthalene, 1, 2, 2a, 3, 8, 8a-hexahydro-, (2aα, 3α, 8α, 8aα)-. This chemical's molecular formula is C13H14 and molecular weight is 170.2503. What's more, its systematic name is 1, 2, 2α, 3, 8, 8α-hexahydro-3, 8-methanocyclobuta[b]naphthalene.

Physical properties about 1, 2, 2α, 3, 8, 8α-Hexahydro-3, 8-methanocyclobuta[b]naphthalene are: (1)ACD/LogP: 4.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.18; (4)ACD/LogD (pH 7.4): 4.18; (5)ACD/BCF (pH 5.5): 878.43; (6)ACD/BCF (pH 7.4): 878.43; (7)ACD/KOC (pH 5.5): 4453.56; (8)ACD/KOC (pH 7.4): 4453.56; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 52.97 cm3; (15)Molar Volume: 151.5 cm3; (16)Polarizability: 21×10-24 cm3; (17)Surface Tension: 44.3 dyne/cm; (18)Density: 1.123 g/cm3; (19)Flash Point: 107.5 °C; (20)Enthalpy of Vaporization: 48.39 kJ/mol; (21)Boiling Point: 266.3 °C at 760 mmHg; (22)Vapour Pressure: 0.0143 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: c1cc2c(cc1)C3CC2C4CCC34
(2) InChI: InChI=1/C13H14/c1-2-4-9-8(3-1)12-7-13(9)11-6-5-10(11)12/h1-4,10-13H,5-7H2
(3) InChIKey: SHMYIFLHMQKIPZ-UHFFFAOYAJ