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13437-03-1

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Basic Information
CAS No.: 13437-03-1
Name: 1,2,4-trichloro-7-nitro-3H-phenoxazin-3-one
Article Data: 5
Molecular Structure:
Molecular Structure of 13437-03-1 (1,2,4-trichloro-7-nitro-3H-phenoxazin-3-one)
Formula: C12H3Cl3N2O4
Molecular Weight: 345.526
Synonyms: NSC 232087;1,2,4-Trichloro-7-nitro-3H-isophenoxazin-3-one;
EINECS: 236-573-0
Density: 1.89 g/cm3
Boiling Point: 414.5 °C at 760 mmHg
Flash Point: 204.5 °C
PSA: 88.92000
LogP: 4.68440
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Specification

The 3H-Phenoxazin-3-one, 1, 2, 4-trichloro-7-nitro-, with the CAS registry number 13437-03-1, is also known as 1, 2, 4-Trichloro-7-nitro-3H-phenoxazin-3-one. Its EINECS registry number is 236-573-0. This chemical's molecular formula is C12H3Cl3N2O4 and molecular weight is 345.52222. What's more, its IUPAC name is 1, 2, 4-Trichloro-7-nitrophenoxazin-3-one.

Physical properties about 3H-Phenoxazin-3-one, 1, 2, 4-trichloro-7-nitro- are: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 2.47; (5)ACD/BCF (pH 5.5): 44.45; (6)ACD/BCF (pH 7.4): 44.45; (7)ACD/KOC (pH 5.5): 526.23; (8)ACD/KOC (pH 7.4): 526.23; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 84.48 Å2; (13)Index of Refraction: 1.76; (14)Molar Refractivity: 74.95 cm3; (15)Molar Volume: 182 cm3; (16)Polarizability: 29.71×10-24 cm3; (17)Surface Tension: 71.7 dyne/cm; (18)Density: 1.89 g/cm3; (19)Flash Point: 204.5 °C; (20)Enthalpy of Vaporization: 66.74 kJ/mol; (21)Boiling Point: 414.5 °C at 760 mmHg; (22)Vapour Pressure: 4.44E-07 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1ccc2\N=C\3C(\Oc2c1)=C(\Cl)C(=O)C(/Cl)=C/3/Cl
(2) InChI: InChI=1/C12H3Cl3N2O4/c13-7-8(14)11(18)9(15)12-10(7)16-5-2-1-4(17(19)20)3-6(5)21-12/h1-3H
(3) InChIKey: LJRBOQLUSYCVQA-UHFFFAOYAT