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Basic Information
CAS No.: 717-75-9
Name: 3-acetyl-5-nitrobenzoic acid
Article Data: 5
Molecular Structure:
Molecular Structure of 717-75-9 (3-acetyl-5-nitrobenzoic acid)
Formula: C9H7NO5
Molecular Weight: 209.16
Synonyms: 3-Acetyl-5-nitrobenzoicacid;
Density: 1.439 g/cm3
Melting Point: 174-174.5 °C
Boiling Point: 372.5 °C at 760 mmHg
Flash Point: 165.2 °C
PSA: 100.19000
LogP: 2.01880
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Specification

The 3-Acetyl-5-nitrobenzoic acid, with CAS registry number 717-75-9, has the systematic name of 3-acetyl-5-nitrobenzoic acid. Besides this, it is also called benzoic acid, 3-acetyl-5-nitro-. And the chemical formula of this chemical is C9H7NO5.

Physical properties of 3-Acetyl-5-nitrobenzoic acid: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 100.19 Å2; (11)Index of Refraction: 1.6; (12)Molar Refractivity: 49.75 cm3; (13)Molar Volume: 145.3 cm3; (14)Polarizability: 19.72×10-24cm3; (15)Surface Tension: 63.3 dyne/cm; (16)Enthalpy of Vaporization: 65.38 kJ/mol; (17)Vapour Pressure: 3.29E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(cc(c1)C(O)=O)C(C)=O
(2)InChI: InChI=1/C9H7NO5/c1-5(11)6-2-7(9(12)13)4-8(3-6)10(14)15/h2-4H,1H3,(H,12,13)
(3)InChIKey: HJPFKIQNBJVASL-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C9H7NO5/c1-5(11)6-2-7(9(12)13)4-8(3-6)10(14)15/h2-4H,1H3,(H,12,13)
(5)Std. InChIKey: HJPFKIQNBJVASL-UHFFFAOYSA-N