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EINECS 201-240-0
CAS No. 79-97-0 Density 1.104 g/cm3
PSA 40.46000 LogP 4.04050
Solubility 22mg/L at 20℃ Melting Point 138-140 °C
Formula C17H20O2 Boiling Point 389.8 °C at 760 mmHg
Molecular Weight 256.345 Flash Point 190.6 °C
Transport Information N/A Appearance white crystalline powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 79-97-0 (2,2-Bis(4-hydroxy-3-methylphenyl)propane) Hazard Symbols IrritantXi

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;


2,2-Bis(4-hydroxy-3-methylphenyl)propane Consensus Reports

Reported in EPA TSCA Inventory.

2,2-Bis(4-hydroxy-3-methylphenyl)propane 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 

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.

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