4-Propoxy-3-nitrobenzoic acid supplier

Name
4-Propoxy-3-nitrobenzoic acid
EINECS
CAS No. 35288-44-9
Density 1.318 g/cm³
Solubility
Melting Point 167.5-169.7 °C
Formula C₁₀H₁₁NO₅
Boiling Point 387.3 °C at 760 mmHg
Molecular Weight 225.201
Flash Point 188 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-Nitro-4-propoxybenzoicacid;4-Propoxy-3-nitrobenzoic acid;
PSA 92.35000
LogP 2.60500

4-Propoxy-3-nitrobenzoic acid 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

Product Name

4-Propoxy-3-nitrobenzoic acid

4-Propoxy-3-nitrobenzoic acid Specification

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