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CAS No.: | 226711-12-2 |
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Name: | 4-AMINO-2,6-DINITROBENZENEMETHANOL |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C7H7N3O5 |
Molecular Weight: | 213.15 |
Synonyms: | (4-Amino-2,6-dinitrophenyl)methanol;4-Amino-2,6-dinitrobenzyl alcohol; |
Density: | 1.649 g/cm3 |
Boiling Point: | 452.2 °C at 760 mmHg |
Flash Point: | 227.3 °C |
PSA: | 137.89000 |
LogP: | 2.20510 |
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The Benzenemethanol,4-amino-2,6-dinitro-, with the CAS registry number 226711-12-2, is also known as 4-Amino-2,6-dinitrobenzyl alcohol. This chemical's molecular formula is C7H7N3O5 and molecular weight is 213.15. What's more, its systematic name is (4-amino-2,6-dinitrophenyl)methanol.
Physical properties of Benzenemethanol,4-amino-2,6-dinitro- are: (1)ACD/LogP: 0.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.56; (4)ACD/LogD (pH 7.4): 0.56; (5)ACD/BCF (pH 5.5): 1.56; (6)ACD/BCF (pH 7.4): 1.56; (7)ACD/KOC (pH 5.5): 47.92; (8)ACD/KOC (pH 7.4): 47.93; (9)#H bond acceptors: 8; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 104.11 Å2; (13)Index of Refraction: 1.701; (14)Molar Refractivity: 50.03 cm3; (15)Molar Volume: 129.2 cm3; (16)Polarizability: 19.83×10-24cm3; (17)Surface Tension: 89.6 dyne/cm; (18)Density: 1.649 g/cm3; (19)Flash Point: 227.3 °C; (20)Enthalpy of Vaporization: 74.96 kJ/mol; (21)Boiling Point: 452.2 °C at 760 mmHg; (22)Vapour Pressure: 5.77E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])CO)[N+](=O)[O-])N
(2)InChI: InChI=1S/C7H7N3O5/c8-4-1-6(9(12)13)5(3-11)7(2-4)10(14)15/h1-2,11H,3,8H2
(3)InChIKey: DTEYAKYAIQIMOY-UHFFFAOYSA-N