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85798-66-9

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Basic Information
CAS No.: 85798-66-9
Name: (5alpha,8alpha,9alpha,11R*)-2,3-dichloro-11-(dimethylamino)-5,6,7,8,9,10-hexahydro-5,9-methanobenzocycloocten-8-ol hydrochloride
Molecular Structure:
Molecular Structure of 85798-66-9 ((5alpha,8alpha,9alpha,11R*)-2,3-dichloro-11-(dimethylamino)-5,6,7,8,9,10-hexahydro-5,9-methanobenzocycloocten-8-ol hydrochloride)
Formula: C15H20Cl3NO
Molecular Weight: 336.68
Synonyms: (5α,8α,9α,11R*)-2,3-Dichloro-11-(dimethylamino)-5,6,7,8,9,10-hexahydro-5,9-methanobenzocycloocten-8-ol hydrochloride;
EINECS: 288-592-9
Boiling Point: 441.9 °C at 760 mmHg
Flash Point: 221.1 °C
PSA: 23.47000
LogP: 4.13620
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Specification

The 5,9-Methanobenzocycloocten-8-ol,2,3-dichloro-11-(dimethylamino)-5,6,7,8,9,10-hexahydro-, hydrochloride, (5α,8α,9α,11R*)- (9CI) has the CAS registry number 85798-66-9. Its EINECS number is 288-592-9. This chemical's molecular formula is C15H20Cl3NO and molecular weight is 336.68. What's more, its systematic name is (5α,8α,9α,11R*)-2,3-Dichloro-11-(dimethylamino)-5,6,7,8,9,10-hexahydro-5,9-methanobenzocycloocten-8-ol hydrochloride.

Physical properties of 5,9-Methanobenzocycloocten-8-ol,2,3-dichloro-11-(dimethylamino)-5,6,7,8,9,10-hexahydro-, hydrochloride, (5α,8α,9α,11R*)- (9CI) are: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.65; (4)ACD/LogD (pH 7.4): 2.28; (5)#H bond acceptors: 2; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 23.47 Å2; (9)Flash Point: 221.1 °C; (10)Enthalpy of Vaporization: 73.7 kJ/mol; (11)Boiling Point: 441.9 °C at 760 mmHg; (12)Vapour Pressure: 1.37E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.CN(C)C3[C@@H]2CC[C@H](O)[C@H]3Cc1cc(Cl)c(Cl)cc12
(2)InChI: InChI=1S/C15H19Cl2NO.ClH/c1-18(2)15-9-3-4-14(19)11(15)5-8-6-12(16)13(17)7-10(8)9;/h6-7,9,11,14-15,19H,3-5H2,1-2H3;1H/t9-,11-,14+,15?;/m1./s1
(3)InChIKey: GNXQBSCRDXYPLG-CZQKSLNSSA-N