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CAS No.: | 180160-48-9 |
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Name: | 5-Chloro-3H-spiro[isobenzofuran-1,4'-piperidine] |
Molecular Structure: | |
Formula: | C12H14ClNO |
Molecular Weight: | 223.70 |
Synonyms: | Spiro[isobenzofuran-1(3H),4'-piperidine], 5-chloro-;6-Chlorospiro[1H-2-benzofuran-3,4'-piperidine]; |
Density: | 1.26 g/cm3 |
Boiling Point: | 351.5 °C at 760 mmHg |
Flash Point: | 166.4 °C |
PSA: | 21.26000 |
LogP: | 2.77770 |
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The CAS registry number of 5-Chloro-3H-spiro[isobenzofuran-1,4'-piperidine] is 180160-48-9. The IUPAC name is 6-chlorospiro[1H-2-benzofuran-3,4'-piperidine]. In addition, the molecular formula is C12H14ClNO and the molecular weight is 223.70. It should be stored in a cool and dry place.
Physical properties about 5-Chloro-3H-spiro[isobenzofuran-1,4'-piperidine] are: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 7.4): 0.21; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 2.12; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 0; (11)Polar Surface Area: 21.26 Å2; (12)Index of Refraction: 1.604; (13)Molar Refractivity: 60.67 cm3; (14)Molar Volume: 176.1 cm3; (15)Polarizability: 24.05 ×10-24cm3; (16)Surface Tension: 48.6 dyne/cm; (17)Density: 1.26 g/cm3; (18)Flash Point: 166.4 °C; (19)Enthalpy of Vaporization: 59.62 kJ/mol; (20)Boiling Point: 351.5 °C at 760 mmHg; (21)Vapour Pressure: 4.09E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc3ccc2c(COC12CCNCC1)c3
(2)InChI: InChI=1/C12H14ClNO/c13-10-1-2-11-9(7-10)8-15-12(11)3-5-14-6-4-12/h1-2,7,14H,3-6,8H2
(3)InChIKey: ZUKZVXUSZUGBOH-UHFFFAOYAW