CAS No.59719-77-6,4-Ethoxy-3-nitrobenzoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	59719-77-6
Name:	4-Ethoxy-3-nitrobenzoic acid
Article Data:	6

Formula:	C₉H₉NO₅
Molecular Weight:	211.174
Synonyms:	4-Ethoxy-3-nitrobenzoicacid;
Density:	1.368 g/cm³
Melting Point:	200-201 °C
Boiling Point:	378.6 °C at 760 mmHg
Flash Point:	182.8 °C
Hazard Symbols:	Xn
Risk Codes:	22
PSA:	92.35000
LogP:	2.21490

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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 C₉H₉NO₅and 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