Methyl 2-methyl-3-nitrobenzoate

Details:

1. Introduction of Methyl 2-methyl-3-nitrobenzoate

The Methyl 2-methyl-3-nitrobenzoate, with its CAS NO 59382-59-1, is a kind of powder. It has synonyms of o-Toluicacid, 3-nitro-, methyl ester (6CI);2-Methyl-3-nitrobenzoic acid methyl ester Methyl 3-nitro-2-methylbenzoate. Methyl 2-methyl-3-nitrobenzoate should be stored in shady cool warehouse.

 

2. Properties of Methyl 2-methyl-3-nitrobenzoate

(1) ACD/LogP: 2.233  (2)  ACD/LogD (pH 5.5): 2.23   (3) ACD/LogD (pH 7.4): 2.23
(4) ACD/BCF (pH 5.5): 29.30   (5) ACD/BCF (pH 7.4): 29.30
(6) ACD/KOC (pH 5.5): 390.44  (7) ACD/KOC (pH 7.4): 390.44
(8) #H bond acceptors: 5   (9) #Freely Rotating Bonds: 3   (10) Polar Surface Area: 72.12  2
(11) Index of Refraction: 1.548   (12) Molar Refractivity: 49.396 cm3
(13) Molar Volume: 155.443 cm3   (14) Polarizability: 19.582 10-24cm3
(15) Surface Tension: 46.1969985961914 dyne/cm   (16) Density: 1.256 g/cm3
(17) Flash Point: 128.683 °C   (18) Enthalpy of Vaporization: 52.574 kJ/mol
(19) Boiling Point: 286.621 °C at 760 mmHg   (20) Vapour Pressure: 0.00300000002607703 mmHg at 25°C
 

3. Structure descriptors of Methyl 2-methyl-3-nitrobenzoate

IUPAC Name: methyl 2-methyl-3-nitrobenzoate

InChI: InChI=1S/C9H9NO4/c1-6-7(9(11)14-2)4-3-5-8(6)10(12)13/h3-5H,1-2H3

InChIKey: CRZGFIMLHZTLGT-UHFFFAOYSA-N

Canonical SMILES : CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC