CAS No.21606-04-2,1-Methyl-3-nitrophthalate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	21606-04-2
Name:	1-Methyl-3-nitrophthalate
Article Data:	11

Formula:	C₉H₇NO₆
Molecular Weight:	225.158
Synonyms:	Phthalicacid, 3-nitro-, 1-methyl ester (8CI);2-Methoxycarbonyl-6-nitrobenzoic acid;Methyl 2-carboxy-3-nitrobenzoate;1-Methyl-3-nitrophthalate;
Density:	1.484 g/cm³
Melting Point:	160.0 to 164.0 °C
Boiling Point:	409.199 °C at 760 mmHg
Flash Point:	201.277 °C
PSA:	109.42000
LogP:	1.60280

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Specification

The 1-Methyl-3-nitrophthalate, with the CAS registry number 21606-04-2, is also known as Methyl 2-carboxy-3-nitrobenzoate. This chemical's molecular formula is C₉H₇NO₆ and molecular weight is 225.16. What's more, its systematic name is 2-(Methoxycarbonyl)-6-nitrobenzoic acid.

Physical properties of 1-Methyl-3-nitrophthalate are: (1)ACD/LogP: 0.866; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.16; (4)ACD/LogD (pH 7.4): -2.28; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 109.42 Å²; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 51.502 cm³; (15)Molar Volume: 151.697 cm³; (16)Polarizability: 20.417×10^-24cm³; (17)Surface Tension: 64.4 dyne/cm; (18)Density: 1.484 g/cm³; (19)Flash Point: 201.277 °C; (20)Enthalpy of Vaporization: 69.734 kJ/mol; (21)Boiling Point: 409.199 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by methanol and 3-nitro-phthalic acid by heating. This reaction will need reagent HCl and solvent methanol. The yield is about 77%.

1-Methyl-3-nitrophthalate can be prepared by methanol and 3-nitro-phthalic acid by heating

Uses of 1-Methyl-3-nitrophthalate: it can be used to produce 3-amino-phthalic acid-1-methyl ester at the ambient temperature. It will need reagent H₂ and solvent methanol with the reaction time of 8 hours. This reaction will also need catalyst 5percent Pd/C. The yield is about 92%.

1-Methyl-3-nitrophthalate can be used to produce 3-amino-phthalic acid-1-methyl ester at the ambient temperature

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cccc(c1C(=O)O)C(=O)OC
(2)Std. InChI: InChI=1S/C9H7NO6/c1-16-9(13)5-3-2-4-6(10(14)15)7(5)8(11)12/h2-4H,1H3,(H,11,12)
(3)Std. InChIKey: DJMQLZPEBHSABD-UHFFFAOYSA-N