CAS No.77-40-7,2,2-Bis(4-hydroxyphenyl)butane Suppliers

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Basic Information

Molecular Structure:
CAS No.:	77-40-7
Name:	2,2-Bis(4-hydroxyphenyl)butane

Formula:	C₁₆H₁₈O₂
Molecular Weight:	242.318
Synonyms:	BisphenolB;Bis(4-hydroxyphenyl)methylethylmethane;4,4'-sec-Butylidenediphenol;4,4'-Dihydroxy-2,2-diphenylbutane;Butane, 2,2-bis(4-hydroxyphenyl)-;NSC 1775;2,2-Bis(p-hydroxyphenyl)butane;Phenol,4,4'-sec-butylidenedi- (6CI,7CI,8CI);p,p'-sec-Butylidenediphenol;p,p'-Dihydroxy-2,2-diphenylbutane;
EINECS:	201-025-1
Density:	1.121 g/cm³
Melting Point:	126 °C
Boiling Point:	412.2 °C at 760 mmHg
Flash Point:	195.5 °C
Appearance:	white crystal
Hazard Symbols:	36/37/38:;
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	40.46000
LogP:	3.81380

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Specification

The IUPAC name of 2,2-Bis(4-hydroxyphenyl)butane is 4-[2-(4-hydroxyphenyl)butan-2-yl]phenol. With the CAS registry number 77-40-7 and EINECS 201-025-1, it is also named as 4,4'-(1-Methylpropylidene)bisphenol. The product's categories are Bisphenol A Type Compounds (for High-Performance Polymer Research); Functional Materials; Reagent for High-Performance Polymer Research. It is white crystal which should be sealed in the container and stored in the cool place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.96; (4)ACD/LogD (pH 7.4): 3.96; (5)ACD/BCF (pH 5.5): 604.75; (6)ACD/BCF (pH 7.4): 601.85; (7)ACD/KOC (pH 5.5): 3409.14; (8)ACD/KOC (pH 7.4): 3392.8; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.588; (13)Molar Refractivity: 72.8 cm³; (14)Molar Volume: 216 cm³; (15)Polarizability: 28.86×10^-24 cm³; (16)Surface Tension: 44.9 dyne/cm; (17)Enthalpy of Vaporization: 69.07 kJ/mol; (18)Vapour Pressure: 2.2E-07 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Tautomer Count: 3; (21)Exact Mass: 242.13068; (22)MonoIsotopic Mass: 242.13068; (23)Topological Polar Surface Area: 40.5; (24)Heavy Atom Count: 18; (25)Complexity: 226.

Preparation of 2,2-Bis(4-hydroxyphenyl)butane: Adding phenol and the main catalyst concentrated hydrochloric acid into flask and heating the temperature to the set temperature. Then adding butanone and sub-catalyst and stirring for some time. Adding 100mL ice water for cooling. Finally, after some treatment, we can get the product.

Uses of 2,2-Bis(4-hydroxyphenyl)butane: It is used as chemical intermediate. It is generally used for oil and energy and chemical industry.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:Oc1ccc(cc1)C(c2ccc(O)cc2)(CC)C
2. InChI:InChI=1/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
3. InChIKey:HTVITOHKHWFJKO-UHFFFAOYAH