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| CAS No.: | 10463-37-3 |
|---|---|
| Name: | 3,5-DINITRO-4-HYDROXYPHENYLACETIC ACID |
| Molecular Structure: | |
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| Formula: | C8H6N2O7 |
| Molecular Weight: | 242.14 |
| Synonyms: | Aceticacid, (4-hydroxy-3,5-dinitrophenyl)- (6CI,7CI,8CI);3,5-Dinitro-4-hydroxybenzeneacetic acid;3,5-Dinitro-4-hydroxyphenylaceticacid;4-Hydroxy-3,5-dinitrophenylacetic acid;NSC 151241;(4-hydroxy-3,5-dinitrophenyl)acetic acid; |
| Density: | 1.742 g/cm3 |
| Melting Point: | 166-168 °C |
| Boiling Point: | 417.3 °C at 760 mmHg |
| Flash Point: | 184.5 °C |
| Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 149.17000 |
| LogP: | 1.88210 |
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Specification
The Benzeneacetic acid,4-hydroxy-3,5-dinitro-, with the CAS registry number 10463-37-3, has the systematic name of (4-hydroxy-3,5-dinitrophenyl)acetic acid. It belongs to the produt categories of Aromatic Phenylacetic Acids and Derivatives. And the molecular formula of this chemical is C8H6N2O7. In addition, it is a haptenic determinant.
The physical properties of Benzeneacetic acid,4-hydroxy-3,5-dinitro- are as following: (1)ACD/LogP: 1.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.91; (4)ACD/LogD (pH 7.4): -3.57; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 127.17 Å2; (13)Index of Refraction: 1.676; (14)Molar Refractivity: 52.33 cm3; (15)Molar Volume: 138.9 cm3; (16)Polarizability: 20.74×10-24cm3; (17)Surface Tension: 93 dyne/cm; (18)Density: 1.742 g/cm3; (19)Flash Point: 184.5 °C; (20)Enthalpy of Vaporization: 70.71 kJ/mol; (21)Boiling Point: 417.3 °C at 760 mmHg; (22)Vapour Pressure: 1.04E-07 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1O)CC(=O)O
(2)InChI: InChI=1/C8H6N2O7/c11-7(12)3-4-1-5(9(14)15)8(13)6(2-4)10(16)17/h1-2,13H,3H2,(H,11,12)
(3)InChIKey: MLVYQQLUGFSXQH-UHFFFAOYAL