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911705-42-5

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Basic Information
CAS No.: 911705-42-5
Name: 6-(bromomethyl)-4-(3-methoxypropyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
Article Data: 3
Molecular Structure:
Molecular Structure of 911705-42-5 (6-(bromomethyl)-4-(3-methoxypropyl)-2H-benzo[b][1,4]oxazin-3(4H)-one)
Formula: C13H16BrNO3
Molecular Weight: 314.179
Synonyms: 6-Bromomethyl-4-(3-methoxypropyl)-4H-benzo[1,4]oxazin-3-one;6-(Bromomethyl)-4-(3-methoxypropyl)-2H-benzo[b][1,4]oxazin-3(4H)-one;
Density: 1.42 g/cm3
Boiling Point: 501.604 °C at 760 mmHg
Flash Point: 257.161 °C
PSA: 38.77000
LogP: 2.40840
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  • 6-(bromomethyl)-4-(3-methoxypropyl)-2H-benzo[b][1,4]oxazin-3(4H)-oneCAS NO.: 911705-42-5

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Specification

The CAS register number of 6-(Bromomethyl)-4-(3-methoxypropyl)-2H-benzo[b][1,4]oxazin-3(4H)-one is 911705-42-5. It also can be called as 2H-1,4-Benzoxazin-3(4H)-one,6-(bromomethyl)-4-(3-methoxypropyl)- and the IUPAC name about this chemical is 6-(bromomethyl)-4-(3-methoxypropyl)-1,4-benzoxazin-3-one. The molecular formula about this chemical is C13H16BrNO3 and the molecular weight is 314.18.

Physical properties about 6-(Bromomethyl)-4-(3-methoxypropyl)-2H-benzo[b][1,4]oxazin-3(4H)-one are: (1)ACD/LogP: 1.92; (2)ACD/LogD (pH 5.5): 1.915; (3)ACD/LogD (pH 7.4): 1.915; (4)ACD/BCF (pH 5.5): 16.813; (5)ACD/BCF (pH 7.4): 16.814; (6)ACD/KOC (pH 5.5): 262.385; (7)ACD/KOC (pH 7.4): 262.393; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 38.77Å2; (11)Index of Refraction: 1.565; (12)Molar Refractivity: 72.103 cm3; (13)Molar Volume: 221.306 cm3; (14)Polarizability: 28.584x10-24cm3; (15)Surface Tension: 45.907 dyne/cm; (16)Enthalpy of Vaporization: 77.046 kJ/mol; (17)Boiling Point: 501.604 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: COCCCN1c2cc(ccc2OCC1=O)CBr
(2)InChI: InChI=1/C13H16BrNO3/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: YYYPUGIQQUSTSA-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C13H16BrNO3/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: YYYPUGIQQUSTSA-UHFFFAOYSA-N