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Basic Information
CAS No.: 72101-53-2
Name: 3-BUTOXY-4-NITROBENZOIC ACID
Molecular Structure:
Molecular Structure of 72101-53-2 (3-BUTOXY-4-NITROBENZOIC ACID)
Formula: C11H13NO5
Molecular Weight: 239.228
Synonyms: NSC 76562;
Density: 1.277 g/cm3
Boiling Point: 422.441 °C at 760 mmHg
Flash Point: 209.285 °C
PSA: 92.35000
LogP: 2.99510
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Specification

The CAS registry number of Benzoic acid,3-butoxy-4-nitro- is 72101-53-2. This chemical's molecular formula is C11H13NO5 and molecular weight is 239.22. What's more, its systematic name is called 3-Butoxy-4-nitrobenzoic acid.

Physical properties about Benzoic acid,3-butoxy-4-nitro- are: (1)ACD/LogP: 3.282; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.11; (4)ACD/LogD (pH 7.4): 0.18; (5)ACD/BCF (pH 5.5): 1.23; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 9.69; (8)ACD/KOC (pH 7.4): 1.14; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 92.35 Å2; (13)Index of Refraction: 1.557; (14)Molar Refractivity: 60.306 cm3; (15)Molar Volume: 187.327 cm3; (16)Polarizability: 23.907×10-24cm3; (17)Surface Tension: 51.125 dyne/cm; (18)Density: 1.277 g/cm3; (19)Flash Point: 209.285 °C; (20)Enthalpy of Vaporization: 71.331 kJ/mol; (21)Boiling Point: 422.441 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1ccc(cc1OCCCC)C(=O)O
(2) InChI: InChI=1S/C11H13NO5/c1-2-3-6-17-10-7-8(11(13)14)4-5-9(10)12(15)16/h4-5,7H,2-3,6H2,1H3,(H,13,14)
(3) InChIKey: RITZSLUFIIRTTQ-UHFFFAOYSA-N