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79-97-0

Basic Information
CAS No.: 79-97-0
Name: 2,2-Bis(4-hydroxy-3-methylphenyl)propane
Molecular Structure:
Molecular Structure of 79-97-0 (2,2-Bis(4-hydroxy-3-methylphenyl)propane)
Formula: C17H20O2
Molecular Weight: 256.345
Synonyms: o-Cresol,4,4'-isopropylidenedi- (7CI,8CI);2,2-Bis(3-methyl-4-hydroxyphenyl)propane;2,2'-(4-Hydroxy-3-methylphenyl)propane;3,3'-Dimethyl-4,4'-dihydroxydiphenyl-2,2-propane;3,3'-Dimethylbisphenol A;3,3'-Dimethyldian;4,4'-Dihydroxy-3,3'-dimethyldiphenyl-2,2-propane;4,4'-Isopropylidenedi-o-cresol;B 1567;Bis-o-cresol A;Bisphenol C;NSC 408489;Nonox DCP;
EINECS: 201-240-0
Density: 1.104 g/cm3
Melting Point: 138-140 °C
Boiling Point: 389.8 °C at 760 mmHg
Flash Point: 190.6 °C
Solubility: 22mg/L at 20℃
Appearance: white crystalline powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 40.46000
LogP: 4.04050
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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of 4,4'-Isopropylidenedi-o-cresol is 4-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-methylphenol. With the CAS registry number 79-97-0 and EINECS 201-240-0, it is also named as 2,2-Bis(3-methyl-4-hydroxyphenyl)propane. The product's categories are Pharmaceutical Intermediates; Phenoles and Thiophenoles; Bisphenol A Type Compounds (for High-Performance Polymer Research); Color Former & Related Compounds; Developer; Functional Materials; Reagent for High-Performance Polymer Research. It is white crystalline powder which should be sealed in the container and stored in the cool place. When heated to decomposition this chemical emits acrid smoke and fumes.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.35; (4)ACD/LogD (pH 7.4): 4.35; (5)ACD/BCF (pH 5.5): 1194.2; (6)ACD/BCF (pH 7.4): 1191.16; (7)ACD/KOC (pH 5.5): 5548.39; (8)ACD/KOC (pH 7.4): 5534.26; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.585; (13)Molar Refractivity: 77.81 cm3; (14)Molar Volume: 232.1 cm3; (15)Polarizability: 30.84×10-24 cm3; (16)Surface Tension: 43.2 dyne/cm; (17)Enthalpy of Vaporization: 66.42 kJ/mol; (18)Vapour Pressure: 1.24E-06 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 5; (21)Exact Mass: 256.14633; (22)MonoIsotopic Mass: 256.14633; (23)Topological Polar Surface Area: 40.5; (24)Heavy Atom Count: 19; (25)Complexity: 272.

Uses of 4,4'-Isopropylidenedi-o-cresol: It is used in organic synthesis and biochemical investigation. It also can react with 1,4-dichloro-butane to get 2,2-bis[4-(4-chlorobutoxy)-3-methylphenyl]propane. This reaction needs reagents NaOH, K2CO3 and solvent butan-1-ol by heating. The reaction time is 2 hours. The yield is 62%.

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.

People can use the following data to convert to the molecule structure. 
1. SMILES:Oc1ccc(cc1C)C(c2ccc(O)c(c2)C)(C)C
2. InChI:InChI=1/C17H20O2/c1-11-9-13(5-7-15(11)18)17(3,4)14-6-8-16(19)12(2)10-14/h5-10,18-19H,1-4H3 
3. InChIKey:YMTYZTXUZLQUSF-UHFFFAOYAW

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 25mg/kg (25mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 139, 1954.