CAS No.35288-44-9,4-Propoxy-3-nitrobenzoic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	35288-44-9
Name:	4-Propoxy-3-nitrobenzoic acid

Formula:	C₁₀H₁₁NO₅
Molecular Weight:	225.201
Synonyms:	3-Nitro-4-propoxybenzoicacid;4-Propoxy-3-nitrobenzoic acid;
Density:	1.318 g/cm³
Melting Point:	167.5-169.7 °C
Boiling Point:	387.3 °C at 760 mmHg
Flash Point:	188 °C
PSA:	92.35000
LogP:	2.60500

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Specification

The systematic name of 4-Propoxy-3-nitrobenzoic acid is 3-nitro-4-propoxybenzoic acid. With the CAS registry number 35288-44-9, it is also named as Benzoic acid,3-nitro-4-propoxy-. In addition, its molecular formula is C₁₀H₁₁NO₅ and molecular weight is 225.20.

The other characteristics of 4-Propoxy-3-nitrobenzoic acid can be summarized as: (1)ACD/LogP: 2.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.17; (4)ACD/BCF (pH 5.5): 1.86; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 18.51; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 92.35 Å²; (12)Index of Refraction: 1.565; (13)Molar Refractivity: 55.67 cm³; (14)Molar Volume: 170.8 cm³; (15)Polarizability: 22.07×10^-24cm³; (16)Surface Tension: 53.1 dyne/cm; (17)Density: 1.318 g/cm³; (18)Flash Point: 188 °C; (19)Enthalpy of Vaporization: 67.12 kJ/mol; (20)Boiling Point: 387.3 °C at 760 mmHg; (21)Vapour Pressure: 1.08E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: OC(=O)c1ccc(OCCC)c(c1)N(=O)=O
(2)InChI: InChI=1/C10H11NO5/c1-2-5-16-9-4-3-7(10(12)13)6-8(9)11(14)15/h3-4,6H,2,5H2,1H3,(H,12,13)
(3)InChIKey: NKACWRJUOBYVGP-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C10H11NO5/c1-2-5-16-9-4-3-7(10(12)13)6-8(9)11(14)15/h3-4,6H,2,5H2,1H3,(H,12,13)
(5)Std. InChIKey: NKACWRJUOBYVGP-UHFFFAOYSA-N