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956461-79-3

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Basic Information
CAS No.: 956461-79-3
Name: 8-Chloro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine
Molecular Structure:
Molecular Structure of 956461-79-3 (8-Chloro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine)
Formula: C8H9ClN2O
Molecular Weight: 184.62
Synonyms: 8-Chloro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;
Density: 1.262 g/cm3
Boiling Point: 317.8 °C at 760 mmHg
Flash Point: 146 °C
PSA: 34.15000
LogP: 1.54580
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Specification

With the CAS registry number 956461-79-3, the systematic name of 8-Chloro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine is Pyrido[3,2-f]-1,4-oxazepine, 8-chloro-2,3,4,5-tetrahydro-. In addition, its molecular formula is C8H9ClN2O and its molecular weight is 184.62. 

The other characteristics of 8-Chloro-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine can be summarized as: (1)ACD/LogP: 1.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.95; (4)ACD/LogD (pH 7.4): 1.35; (5)ACD/BCF (pH 5.5): 2.46; (6)ACD/BCF (pH 7.4): 6.24; (7)ACD/KOC (pH 5.5): 50.55; (8)ACD/KOC (pH 7.4): 128.34; (9)H bond acceptors: 3; (10)H bond donors: 1; (11)Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.15 Å2; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 46.36 cm3; (15)Molar Volume: 146.2 cm3; (16)Polarizability: 18.38×10-24cm3; (17)Surface Tension: 46 dyne/cm; (18)Density: 1.262 g/cm3; (19)Flash Point: 146 °C; (20)Enthalpy of Vaporization: 55.92 kJ/mol; (21)Boiling Point: 317.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000377 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:c1cc(nc2c1CNCCO2)Cl
(2)InChI:InChI=1/C8H9ClN2O/c9-7-2-1-6-5-10-3-4-12-8(6)11-7/h1-2,10H,3-5H2
(3)InChIKey:KRBMQTOIVNHMQN-UHFFFAOYAY
(4)Std. InChI:InChI=1S/C8H9ClN2O/c9-7-2-1-6-5-10-3-4-12-8(6)11-7/h1-2,10H,3-5H2
(5)Std. InChIKey:KRBMQTOIVNHMQN-UHFFFAOYSA-N