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Benzoic acid,4-ethoxy-3-nitro- (59719-77-6)

Identification
Name:Benzoic acid,4-ethoxy-3-nitro-
Synonyms:4-Ethoxy-3-nitrobenzoicacid;
CAS:59719-77-6
Molecular Formula: C9H9NO5
Molecular Weight: 211.17
InChI: InChI=1/C9H9NO5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3,(H,11,12)
Molecular Structure: (C9H9NO5) 4-Ethoxy-3-nitrobenzoicacid;
Properties
Flash Point: 378.6 °C at 760 mmHg
Boiling Point: 378.6 °C at 760 mmHg
Density:1.368 g/cm3
Refractive index:1.575
Specification:

The IUPAC name of 4-Ethoxy-3-nitrobenzoic acid is 4-ethoxy-3-nitrobenzoate. With the CAS registry number 59719-77-6, it is also named as Benzoic acid,4-ethoxy-3-nitro-. In addition, its molecular formula is C9H9NO5 and its molecular weight is 211.17.

The other characteristics of 4-Ethoxy-3-nitrobenzoic acid can be summarized as: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.64; (4)ACD/LogD (pH 7.4):; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 9.54; (8)ACD/KOC (pH 7.4): 1; (9)H bond acceptors: 6; (10)H bond donors: 1; (11)Freely Rotating Bonds: 4; (12)Polar Surface Area: 81.35 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 51.03 cm3; (15)Molar Volume: 154.3 cm3; (16)Polarizability: 20.23×10-24cm3; (17)Surface Tension: 55.5 dyne/cm; (18)Density: 1.368 g/cm3; (19)Flash Point: 182.8 °C; (20)Enthalpy of Vaporization: 66.09 kJ/mol; (21)Boiling Point: 378.6 °C at 760 mmHg; (22)Vapour Pressure: 2.09E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:[O-][N+](=O)c1cc(ccc1OCC)C(=O)O
(2)InChI:InChI=1/C9H9NO5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3,(H,11,12)
(3)InChIKey:GZHXYRWGRKIXEJ-UHFFFAOYAG
(4)Std. InChI:InChI=1S/C9H9NO5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3,(H,11,12)
(5)Std. InChIKey:GZHXYRWGRKIXEJ-UHFFFAOYSA-N

Flash Point: 378.6 °C at 760 mmHg
Safety Data
 

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