CAS No.13205-47-5,4-(TERT-BUTOXY)BENZOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13205-47-5
Name:	4-(TERT-BUTOXY)BENZOIC ACID
Article Data:	7

Formula:	C₁₁H₁₄O₃
Molecular Weight:	194.23
Synonyms:	Benzoicacid, p-tert-butoxy- (6CI,7CI,8CI);4-(1,1-Dimethylethoxy)benzoic acid;4-tert-Butoxybenzoic acid;
Density:	1.106 g/cm³
Melting Point:	138-140 °C
Boiling Point:	305.1 °C at 760 mmHg
Flash Point:	115.2 °C
Hazard Symbols:	Xi
Risk Codes:	Xi:; "> Xi:;
PSA:	46.53000
LogP:	2.56210

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Specification

The Benzoic acid,4-(1,1-dimethylethoxy)-, with CAS registry number 13205-47-5, belongs to the following product category: Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. It has the systematic name of 4-tert-butoxybenzoic acid. And the chemical formula of this chemical is C₁₁H₁₄O₃.

Physical properties of Benzoic acid,4-(1,1-dimethylethoxy)-: (1)ACD/LogP: 3.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 0.48; (5)ACD/BCF (pH 5.5): 14.01; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 116.07; (8)ACD/KOC (pH 7.4): 2.5; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 35.53 Å²; (13)Index of Refraction: 1.524; (14)Molar Refractivity: 53.72 cm³; (15)Molar Volume: 175.5 cm³; (16)Polarizability: 21.29×10^-24cm³; (17)Surface Tension: 39.6 dyne/cm; (18)Density: 1.106 g/cm³; (19)Flash Point: 115.2 °C; (20)Enthalpy of Vaporization: 57.6 kJ/mol; (21)Boiling Point: 305.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000367 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-tert-butoxy-benzoic acid tert-butyl ester. This reaction will need reagent KSF clay and solvent acetonitrile. The reaction time is 3 hour(s). The yield is about 80%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccc(OC(C)(C)C)cc1
(2)InChI: InChI=1/C11H14O3/c1-11(2,3)14-9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
(3)InChIKey: WHTBQELRENWGTE-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C11H14O3/c1-11(2,3)14-9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H,12,13)
(5)Std. InChIKey: WHTBQELRENWGTE-UHFFFAOYSA-N