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857272-02-7

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Basic Information
CAS No.: 857272-02-7
Name: 6-(chloromethyl)-4-(3-methoxypropyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
Article Data: 9
Molecular Structure:
Molecular Structure of 857272-02-7 (6-(chloromethyl)-4-(3-methoxypropyl)-2H-benzo[b][1,4]oxazin-3(4H)-one)
Formula: C13H16ClNO3
Molecular Weight: 269.728
Synonyms: 6-Chloromethyl-4-(3-methoxypropyl)-4H-benzo[1,4]oxazin-3-one;6-(Chloromethyl)-4-(3-methoxypropyl)-2H-benzo[beta][1,4]oxazin-3(4H)-one;
Density: 1.229 g/cm3
Boiling Point: 493.249 °C at 760 mmHg
Flash Point: 252.108 °C
PSA: 38.77000
LogP: 2.25230
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Specification

The IUPAC name of 6-(Chloromethyl)-4-(3-methoxypropyl)-2H-benzo[beta][1,4]oxazin-3(4H)-one is 6-(chloromethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one. With the CAS registry number 857272-02-7, it is also named as 2H-1,4-Benzoxazin-3(4H)-one,6-(chloromethyl)-4-(3-methoxypropyl)-. In addition, its molecular formula is C13H16ClNO3 and its molecular weight is 269.73. 

The other characteristics of 6-(Chloromethyl)-4-(3-methoxypropyl)-2H-benzo[beta][1,4]oxazin-3(4H)-one can be summarized as: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.682; (4)ACD/LogD (pH 7.4): 1.682; (5)ACD/BCF (pH 5.5): 11.18; (6)ACD/BCF (pH 7.4): 11.18; (7)ACD/KOC (pH 5.5): 195.923; (8)ACD/KOC (pH 7.4): 195.929; (9)H bond acceptors: 4; (10)H bond donors: 0; (11)Freely Rotating Bonds: 5; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 69.221 cm3; (15)Molar Volume: 219.509 cm3; (16)Polarizability: 27.441×10-24cm3; (17)Surface Tension: 43.006 dyne/cm; (18)Density: 1.229 g/cm3; (19)Flash Point: 252.108 °C; (20)Enthalpy of Vaporization: 76.035 kJ/mol; (21)Boiling Point: 493.249 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:COCCCN1c2cc(ccc2OCC1=O)CCl
(2)InChI:InChI=1/C13H16ClNO3/c1-17-6-2-5-15-11-7-10(8-14)3-4-12(11)18-9-13(15)16/h3-4,7H,2,5-6,8-9H2,1H3
(3)InChIKey:IQOIMKMZQVCXMK-UHFFFAOYAK
(4)Std. InChI:InChI=1S/C13H16ClNO3/c1-17-6-2-5-15-11-7-10(8-14)3-4-12(11)18-9-13(15)16/h3-4,7H,2,5-6,8-9H2,1H3
(5)Std. InChIKey:IQOIMKMZQVCXMK-UHFFFAOYSA-N