Name: DIMETHYL 5-NITROISOPHTHALATE 98+%
SKU: 57052-99-0

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Basic Information

Molecular Structure:
CAS No.:	57052-99-0
Name:	DIMETHYL 5-NITROISOPHTHALATE 98+%
Article Data:	5

Formula:	C₁₀H₉NO₆
Molecular Weight:	239.185
Synonyms:	5-Nitroisophthalic acid dimethyl ester;5-Nitrobenzene-1,3-dicarboxylic acid dimethyl ester;Dimethyl 5-nitroisophthalate;
EINECS:	236-307-3
Density:	1.35 g/cm³
Melting Point:	121-123°C
Boiling Point:	360.2 °C at 760 mmHg
Flash Point:	164.8 °C
Hazard Symbols:	Xi
PSA:	98.42000
LogP:	1.69120

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Specification

The 1,3-Benzenedicarboxylicacid, 2-nitro-, 1,3-dimethyl ester, with the CAS registry number 57052-99-0, is also known as 5-Nitroisophthalic acid dimethyl ester. Its EINECS number is 236-307-3. This chemical's molecular formula is C₁₀H₉NO₆ and molecular weight is 239.18. What's more, its systematic name is dimethyl 5-nitrobenzene-1,3-dicarboxylate. When you are using this chemical, please be cautious about it. It may cause inflammation to the skin or other mucous membranes.

Physical properties of 1,3-Benzenedicarboxylicacid, 2-nitro-, 1,3-dimethyl ester are: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/LogD (pH 7.4): 1.96; (5)ACD/BCF (pH 5.5): 18.31; (6)ACD/BCF (pH 7.4): 18.31; (7)ACD/KOC (pH 5.5): 278.87; (8)ACD/KOC (pH 7.4): 278.87; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 98.42 Å²; (13)Index of Refraction: 1.549; (14)Molar Refractivity: 56.34 cm³; (15)Molar Volume: 177 cm³; (16)Polarizability: 22.33×10^-24cm³; (17)Surface Tension: 50.6 dyne/cm; (18)Density: 1.35 g/cm³; (19)Flash Point: 164.8 °C; (20)Enthalpy of Vaporization: 60.59 kJ/mol; (21)Boiling Point: 360.2 °C at 760 mmHg; (22)Vapour Pressure: 2.26E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(cc(C(=O)OC)c1)C(=O)OC
(2)Std. InChI: InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3
(3)Std. InChIKey: GGTSJKFPGKFLCZ-UHFFFAOYSA-N