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CAS No.: | 17474-44-1 |
---|---|
Name: | 4,4'-methylenebis[2-nitroaniline] |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C13H12N4O4 |
Molecular Weight: | 288.263 |
Synonyms: | Aniline,4,4'-methylenebis[2-nitro- (7CI,8CI);3,3'-Dinitro-4,4'-diaminodiphenylmethane;4,4'-Diamino-3,3'-dinitrodiphenylmethane;C.I. Disperse Yellow 6;NSC 525981;4,4'-Methylenebis(2-nitroaniline); |
EINECS: | 241-489-2 |
Density: | 1.462 g/cm3 |
Boiling Point: | 559 °C at 760 mmHg |
Flash Point: | 291.9 °C |
PSA: | 143.68000 |
LogP: | 4.46700 |
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The Benzenamine, 4,4'-methylenebis[2-nitro-, with the CAS registry number 17474-44-1, is also known as 4,4'-Diamino-3,3'-dinitrodiphenylmethane. Its EINECS number is 241-489-2. This chemical's molecular formula is C13H12N4O4 and molecular weight is 288.26. What's more, its systematic name is 4,4'-methanediylbis(2-nitroaniline).
Physical properties of Benzenamine, 4,4'-methylenebis[2-nitro- are: (1)ACD/LogP: 3.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.43; (4)ACD/LogD (pH 7.4): 3.43; (5)ACD/BCF (pH 5.5): 238.31; (6)ACD/BCF (pH 7.4): 238.32; (7)ACD/KOC (pH 5.5): 1750.53; (8)ACD/KOC (pH 7.4): 1750.54; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 98.12 Å2; (13)Index of Refraction: 1.711; (14)Molar Refractivity: 77.13 cm3; (15)Molar Volume: 197 cm3; (16)Polarizability: 30.57×10-24cm3; (17)Surface Tension: 75.5 dyne/cm; (18)Density: 1.462 g/cm3; (19)Flash Point: 291.9 °C; (20)Enthalpy of Vaporization: 84.12 kJ/mol; (21)Boiling Point: 559 °C at 760 mmHg; (22)Vapour Pressure: 1.57E-12 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(ccc1N)Cc2ccc(N)c([N+]([O-])=O)c2
(2)InChI: InChI=1S/C13H12N4O4/c14-10-3-1-8(6-12(10)16(18)19)5-9-2-4-11(15)13(7-9)17(20)21/h1-4,6-7H,5,14-15H2
(3)InChIKey: WJLPZRZKWVPCMN-UHFFFAOYSA-N