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53553-14-3

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Basic Information
CAS No.: 53553-14-3
Name: METHYL 2-CHLORO-3-NITROBENZOATE
Article Data: 29
Molecular Structure:
Molecular Structure of 53553-14-3 (METHYL 2-CHLORO-3-NITROBENZOATE)
Formula: C8H6ClNO4
Molecular Weight: 215.593
Synonyms: 2-Chloro-3-(methoxycarbonyl)nitrobenzene;2-Chloro-3-nitrobenzoic acidmethyl ester;Methyl 2-chloro-3-nitrobenzoate;
Density: 1.427 g/cm3
Boiling Point: 319.531 °C at 760 mmHg
Flash Point: 147.047 °C
PSA: 72.12000
LogP: 2.55800
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Specification

The Benzoicacid, 2-chloro-3-nitro-, methyl ester, with the CAS registry number 53553-14-3, is also known as 2-Chloro-3-nitrobenzoic acidmethyl ester. This chemical's molecular formula is C8H6ClNO4 and molecular weight is 215.59. What's more, its systematic name is Methyl 2-chloro-3-nitrobenzoate and it belongs to the product category of Aromatic Esters.

Physical properties of Benzoicacid, 2-chloro-3-nitro-, methyl ester are: (1)ACD/LogP: 2.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 16; (6)ACD/BCF (pH 7.4): 16; (7)ACD/KOC (pH 5.5): 256; (8)ACD/KOC (pH 7.4): 256; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.12 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 49.467 cm3; (15)Molar Volume: 151.119 cm3; (16)Polarizability: 19.61×10-24 cm3; (17)Surface Tension: 50.816 dyne/cm; (18)Density: 1.427 g/cm3; (19)Flash Point: 147.047 °C; (20)Enthalpy of Vaporization: 56.112 kJ/mol; (21)Boiling Point: 319.531 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])Cl
(2)InChI: InChI=1S/C8H6ClNO4/c1-14-8(11)5-3-2-4-6(7(5)9)10(12)13/h2-4H,1H3
(3)InChIKey: JBCQPBVZKBEHNF-UHFFFAOYSA-N