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81-85-6

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Basic Information
CAS No.: 81-85-6
Name: 6-bromo-3-methyl-3H-dibenz[f,ij]isoquinoline-2,7-dione
Molecular Structure:
Molecular Structure of 81-85-6 (6-bromo-3-methyl-3H-dibenz[f,ij]isoquinoline-2,7-dione)
Formula: C17H10BrNO2
Molecular Weight: 340.176
Synonyms: 4-Bromo-N-methylanthrapyridone;6-Bromo-3-methylanthrapyridone;Pyridon;
EINECS: 201-381-8
Density: 1.7 g/cm3
Melting Point: 273.6 °C
Boiling Point: 528.7 °C at 760 mmHg
Flash Point: 273.6°C
PSA: 39.07000
LogP: 3.40540
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Specification

The systematic name of 6-Bromo-3-methyl-3H-dibenz[f,ij]isoquinoline-2,7-dione is 6-Bromo-3-methyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione. With the CAS registry number 81-85-6, it is also named as 3H-Dibenz(f,ij)isoquinoline-2,7-dione, 6-bromo-3-methyl-. In addition, its molecular formula is C17H10BrNO2 and molecular weight is 340.17.

The other characteristics of 6-Bromo-3-methyl-3H-dibenz[f,ij]isoquinoline-2,7-dione can be summarized as: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.98; (4)ACD/LogD (pH 7.4): 1.98; (5)ACD/BCF (pH 5.5): 18.97; (6)ACD/BCF (pH 7.4): 18.97; (7)ACD/KOC (pH 5.5): 286.07; (8)ACD/KOC (pH 7.4): 286.07; (9)H bond acceptors: 3; (10)H bond donors: 0; (11)Freely Rotating Bonds: 0; (12)Polar Surface Area: 37.38 Å2; (13)Index of Refraction: 1.757; (14)Molar Refractivity: 82.02 cm3; (15)Molar Volume: 199.8 cm3; (16)Polarizability: 32.51×10-24cm3; (17)Surface Tension: 73.4 dyne/cm; (18)Density: 1.7 g/cm3; (19)Flash Point: 273.6 °C; (20)Enthalpy of Vaporization: 80.36 kJ/mol; (21)Boiling Point: 528.7 °C at 760 mmHg; (22)Vapour Pressure: 2.89E-11 mmHg at 25 °C; (24) EINECS: 201-381-8.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C2c4ccccc4C=3c1c(ccc(Br)c12)N(C(=O)C=3)C
(2)InChI:InChI=1/C17H10BrNO2/c1-19-13-7-6-12(18)16-15(13)11(8-14(19)20)9-4-2-3-5-10(9)17(16)21/h2-8H,1H3
(3)InChIKey:QTNAUUGQZYCWGQ-UHFFFAOYAW
(4)Std. InChI:InChI=1S/C17H10BrNO2/c1-19-13-7-6-12(18)16-15(13)11(8-14(19)20)9-4-2-3-5-10(9)17(16)21/h2-8H,1H3
(5)Std. InChIKey:QTNAUUGQZYCWGQ-UHFFFAOYSA-N