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52227-33-5

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Basic Information
CAS No.: 52227-33-5
Name: 1-Azepan-1-yl-2-chloro-ethanone
Molecular Structure:
Molecular Structure of 52227-33-5 (1-Azepan-1-yl-2-chloro-ethanone)
Formula: C8H14ClNO
Molecular Weight: 175.658
Synonyms: 1-(1-azepanyl)-2-chloro-1-ethanone (IM OCS);
Density: 1.112 g/cm3
Boiling Point: 287.8 °C at 760 mmHg
Flash Point: 127.9 °C
PSA: 20.31000
LogP: 1.56570
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Specification

The 1-Azepan-1-yl-2-chloro-ethanone, with the CAS registry number 52227-33-5, is also known as Ethanone, 2-chloro-1-(hexahydro-1H-azepin-1-yl)-. This chemical's molecular formula is C8H14ClNO and molecular weight is 175.6559. What's more, its systematic name is called 1-(Chloroacetyl)azepane.

Physical properties about 1-Azepan-1-yl-2-chloro-ethanone are: (1)ACD/LogP: 1.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.53; (4)ACD/LogD (pH 7.4): 1.53; (5)ACD/BCF (pH 5.5): 8.52; (6)ACD/BCF (pH 7.4): 8.52; (7)ACD/KOC (pH 5.5): 161.35; (8)ACD/KOC (pH 7.4): 161.35; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.485; (14)Molar Refractivity: 45.29 cm3; (15)Molar Volume: 157.8 cm3; (16)Surface Tension: 37.7 dyne/cm; (17)Density: 1.112 g/cm3; (18)Flash Point: 127.9 °C; (19)Enthalpy of Vaporization: 52.7 kJ/mol; (20)Boiling Point: 287.8 °C at 760 mmHg; (21)Vapour Pressure: 0.00243 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N1CCCCCC1)CCl
(2) InChI: InChI=1/C8H14ClNO/c9-7-8(11)10-5-3-1-2-4-6-10/h1-7H2
(3) InChIKey: OUYNYRUBFQVLEE-UHFFFAOYAP