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CAS No.: | 37777-90-5 |
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Name: | 2-(4,5-Dichloro-2-nitrophenyl)acetic acid |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H5Cl2NO4 |
Molecular Weight: | 250.04 |
Synonyms: | Dichloronitrophenylacetic acid; |
Density: | 1.638 g/cm3 |
Melting Point: | 127-130° |
Boiling Point: | 388 °C at 760 mmHg |
Flash Point: | 188.5 °C |
PSA: | 83.12000 |
LogP: | 3.05190 |
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The 2-(4,5-Dichloro-2-nitrophenyl)acetic acid, with the CAS registry number of 37777-90-5, is also known as Dichloronitrophenylacetic acid. This chemical's molecular formula is C8H5Cl2NO4 and molecular weight is 250.04. What's more, its IUPAC name is 2-(4,5-Dichloro-2-nitrophenyl)acetic acid.
Physical properties about the 2-(4,5-Dichloro-2-nitrophenyl)acetic acid are: (1)ACD/LogP: 2.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.59; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 7.03; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 72.12Å2; (12)Index of Refraction: 1.621; (13)Molar Refractivity: 53.7 cm3; (14)Molar Volume: 152.6 cm3; (15)Surface Tension: 64.7 dyne/cm; (16)Density: 1.638 g/cm3; (17)Flash Point: 188.5 °C; (18)Enthalpy of Vaporization: 67.2 kJ/mol; (19)Boiling Point: 388 °C at 760 mmHg; (20)Vapour Pressure: 1.03E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES:Clc1cc([N+]([O-])=O)c(cc1Cl)CC(=O)O
(2) InChI:InChI=1/C8H5Cl2NO4/c9-5-1-4(2-8(12)13)7(11(14)15)3-6(5)10/h1,3H,2H2,(H,12,13)
(3) InChIKey:NIBVBDGBJQMRNF-UHFFFAOYAD