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5330-57-4

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Basic Information
CAS No.: 5330-57-4
Name: 4-tert-butyl-2,5-dihydroxybenzoic acid
Molecular Structure:
Molecular Structure of 5330-57-4 (4-tert-butyl-2,5-dihydroxybenzoic acid)
Formula: C11H14O4
Molecular Weight: 210.23
Synonyms: Gentisic acid, 4-tert-butyl- (6CI);NSC 2494;4-tert-Butyl-2,5-dihydroxybenzoic acid;
Density: 1.27 g/cm3
Boiling Point: 382.2 °C at 760 mmHg
Flash Point: 199.1 °C
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Specification

The Benzoicacid, 4-(1,1-dimethylethyl)-2,5-dihydroxy-, with the CAS registry number 5330-57-4, is also known as Gentisic acid, 4-tert-butyl- (6CI). This chemical's molecular formula is C11H14O4 and molecular weight is 210.23. What's more, its systematic name is 4-tert-Butyl-2,5-dihydroxybenzoic acid.

Physical properties of Benzoicacid, 4-(1,1-dimethylethyl)-2,5-dihydroxy- are: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.26; (4)ACD/LogD (pH 7.4): 0.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.43; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 55.33 cm3; (15)Molar Volume: 165.5 cm3; (16)Polarizability: 21.93×10-24 cm3; (17)Surface Tension: 53.4 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 199.1 °C; (20)Enthalpy of Vaporization: 66.52 kJ/mol; (21)Boiling Point: 382.2 °C at 760 mmHg; (22)Vapour Pressure: 1.59E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cc(O)c(cc1O)C(C)(C)C
(2)InChI: InChI=1/C11H14O4/c1-11(2,3)7-5-8(12)6(10(14)15)4-9(7)13/h4-5,12-13H,1-3H3,(H,14,15)
(3)InChIKey: HXRNAHTXZNOPRD-UHFFFAOYSA-N