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CAS No.: | 54002-37-8 |
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Name: | 2-NITRO-3,5-DIAMINO-BENZOIC ACID |
Molecular Structure: | |
Formula: | C7H7N3O4 |
Molecular Weight: | 197.15 |
Synonyms: | 3,5-Diamino-2-nitrobenzoic acid;2-Nitro-3,5-diamino-benzoic acid; |
Density: | 1.665 g/cm3 |
Boiling Point: | 576.1 °C at 760 mmHg |
Flash Point: | 302.2 °C |
PSA: | 135.16000 |
LogP: | 2.14300 |
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The Benzoic acid,3,5-diamino-2-nitro-, with the CAS registry number 54002-37-8, is also known as 2-Nitro-3,5-diamino-benzoic acid. This chemical's molecular formula is C7H7N3O4 and molecular weight is 197.15. What's more, its systematic name is 3,5-Diamino-2-nitrobenzoic acid.
Physical properties of Benzoic acid,3,5-diamino-2-nitro- are: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 7; (8)#H bond donors: 5; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 135.16 Å2; (11)Index of Refraction: 1.749; (12)Molar Refractivity: 48.2 cm3; (13)Molar Volume: 118.3 cm3; (14)Polarizability: 19.1×10-24 cm3; (15)Surface Tension: 102.4 dyne/cm; (16)Density: 1.665 g/cm3; (17)Flash Point: 302.2 °C; (18)Enthalpy of Vaporization: 90.76 kJ/mol; (19)Boiling Point: 576.1 °C at 760 mmHg; (20)Vapour Pressure: 4.1E-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1c(cc(N)cc1N)C(O)=O
(2)InChI: InChI=1S/C7H7N3O4/c8-3-1-4(7(11)12)6(10(13)14)5(9)2-3/h1-2H,8-9H2,(H,11,12)
(3)InChIKey: BHKQMZQIEUMDAF-UHFFFAOYSA-N