CAS No.49623-71-4,2,4,6-TRIISOPROPYLBENZOIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	49623-71-4
Name:	2,4,6-TRIISOPROPYLBENZOIC ACID
Article Data:	13

Formula:	C₁₆H₂₄O₂
Molecular Weight:	248.365
Synonyms:	Benzoicacid, 2,4,6-triisopropyl- (6CI);2,4,6-Triisopropylbenzoic acid;2,4,6-Triisopropylphenylcarboxylic acid;NSC 60075;2,4,6-tri(propan-2-yl)benzoic acid;
EINECS:	256-400-2
Density:	0.984 g/cm³
Melting Point:	184-187°C
Boiling Point:	318.7 °C at 760 mmHg
Flash Point:	158.6 °C
Solubility:	Slightly soluble in water.
Appearance:	white powder
Hazard Symbols:	Xn,Xi
Risk Codes:	R20/21/22
PSA:	37.30000
LogP:	4.75500

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Specification

The Benzoic acid,2,4,6-tris(1-methylethyl)-, with the CAS registry number 49623-71-4 and EINECS registry number 256-400-2, has the systematic name and IUPAC name of 2,4,6-tri(propan-2-yl)benzoic acid. It is a kind of white powder, and belongs to the product category of Benzoic acid. And the molecular formula of the chemical is C₁₆H₂₄O₂.

The characteristics of Benzoic acid,2,4,6-tris(1-methylethyl)- are as followings: (1)ACD/LogP: 5.91; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.69; (4)ACD/LogD (pH 7.4): 2.8; (5)ACD/BCF (pH 5.5): 111.08; (6)ACD/BCF (pH 7.4): 14.2; (7)ACD/KOC (pH 5.5): 237.59; (8)ACD/KOC (pH 7.4): 30.37; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.512; (14)Molar Refractivity: 75.73 cm³; (15)Molar Volume: 252.1 cm³; (16)Polarizability: 30.02×10^-24cm³; (17)Surface Tension: 35.2 dyne/cm; (18)Density: 0.984 g/cm³; (19)Flash Point: 158.6 °C; (20)Enthalpy of Vaporization: 59.14 kJ/mol; (21)Boiling Point: 318.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000149 mmHg at 25°C.

Uses of Benzoic acid,2,4,6-tris(1-methylethyl)-: It can react with bromoethane to produce 2,4,6-triisopropyl-benzoic acid ethyl ester. This reaction will need reagent tetra-n-butylammonium hydrogen sulfate and NaOH, and the menstruum CHCl₃ and H₂O. The reaction time is 16 hours with ambient temperature, and the yield is about 89%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
(2)InChI: InChI=1/C16H24O2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,17,18)
(3)InChIKey: ULVHAZFBJJXIDO-UHFFFAOYAH