Name: 3'-Carboxy-4'-hydroxy-acetoacetanilide
SKU: 13243-99-7

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Basic Information

Molecular Structure:
CAS No.:	13243-99-7
Name:	3'-Carboxy-4'-hydroxy-acetoacetanilide

Formula:	C₁₁H₁₁NO₅
Molecular Weight:	237.212
Synonyms:	5-Acetoacetaminosalicylic acid;Salicylicacid, 5-acetoacetamido- (6CI,7CI,8CI);2-Hydroxy-5-acetoacetylaminobenzoicacid;3-Carboxy-4-hydroxyacetoacetanilide;5-(Acetoacetamido)-2-hydroxybenzoicacid;Acetoaceto-3-carboxy-4-hydroxyanilide;Benzoic acid, 2-hydroxy-5-[(3-oxobutanoyl)amino]-;
Density:	1.449 g/cm³
Boiling Point:	529.7 °C at 760 mmHg
Flash Point:	274.1 °C
PSA:	103.70000
LogP:	1.08100

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Specification

The Benzoic acid,5-[(1,3-dioxobutyl)amino]-2-hydroxy-, with the CAS registry number 13243-99-7, is also known as 5-Acetoacetaminosalicylic acid. This chemical's molecular formula is C₁₁H₁₁NO₅ and molecular weight is 237.21. What's more, its systematic name is 2-Hydroxy-5-[(3-oxobutanoyl)amino]benzoic acid.

Physical properties of Benzoic acid,5-[(1,3-dioxobutyl)amino]-2-hydroxy- are: (1)ACD/LogP: 1.24; (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: 3; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 103.7 Å²; (11)Index of Refraction: 1.635; (12)Molar Refractivity: 58.63 cm³; (13)Molar Volume: 163.6 cm³; (14)Polarizability: 23.24×10^-24cm³; (15)Surface Tension: 69.7 dyne/cm; (16)Density: 1.449 g/cm³; (17)Flash Point: 274.1 °C; (18)Enthalpy of Vaporization: 84.71 kJ/mol; (19)Boiling Point: 529.7 °C at 760 mmHg; (20)Vapour Pressure: 4.77E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cc(ccc1O)NC(=O)CC(C)=O
(2)InChI: InChI=1/C11H11NO5/c1-6(13)4-10(15)12-7-2-3-9(14)8(5-7)11(16)17/h2-3,5,14H,4H2,1H3,(H,12,15)(H,16,17)
(3)InChIKey: GZUCOCDWGQMOKH-UHFFFAOYSA-N