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527-55-9

Basic Information
CAS No.: 527-55-9
Name: 4,5-DIMETHYLRESORCINOL
Article Data: 13
Molecular Structure:
Molecular Structure of 527-55-9 (4,5-DIMETHYLRESORCINOL)
Formula: C8H10O2
Molecular Weight: 138.166
Synonyms: Resorcinol,4,5-dimethyl- (6CI,7CI,8CI);1,2-Dimethyl-3,5-dihydroxybenzene;1,3-Dihydroxy-4,5-dimethylbenzene;3,5-Dihydroxy-1,2-dimethylbenzene;4,5-Dimethyl-1,3-benzenediol;4,5-Dimethyl-1,3-dihydroxybenzene;4,5-Dimethylresorcinol;NSC 243682;o-Xylorcinol;
Density: 1.162 g/cm3
Melting Point: 135-137 °C
Boiling Point: 270.8 °C at 760 mmHg
Flash Point: 132.5 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37
PSA: 40.46000
LogP: 1.71460
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Specification

The 4,5-Dimethylresorcinol, with the CAS registry number 527-55-9, is also known as 1,3-Benzenediol, 4,5-dimethyl-. It belongs to the product category of Aromatic Phenols. This chemical's molecular formula is C8H10O2 and molecular weight is 138.16. Its IUPAC name and systematic name are the same which is called 4,5-dimethylbenzene-1,3-diol.

Physical properties of 4,5-Dimethylresorcinol: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.68; (4)ACD/LogD (pH 7.4): 1.68; (5)ACD/BCF (pH 5.5): 11.16; (6)ACD/BCF (pH 7.4): 11.13; (7)ACD/KOC (pH 5.5): 195.71; (8)ACD/KOC (pH 7.4): 195.09; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.582; (13)Molar Refractivity: 39.66 cm3; (14)Molar Volume: 118.8 cm3; (15)Surface Tension: 47.8 dyne/cm; (16)Density: 1.162 g/cm3; (17)Flash Point: 132.5 °C; (18)Melting Point: 135-137 °C; (19)Enthalpy of Vaporization: 52.95 kJ/mol; (20)Boiling Point: 270.8 °C at 760 mmHg; (21)Vapour Pressure: 0.00403 mmHg at 25°C.

Preparation of 4,5-Dimethylresorcinol: this chemical can be prepared by 3,4-dimethyl-phenol. This reaction will need reagent H2O2, SbF5-HF. The reaction time is 30 min with reaction temperature of -40 ℃. The yield is about 88%.

Uses of 4,5-Dimethylresorcinol: it can be used to produce 2,4-dihydroxy-b-methoxy-5,6-dimethylacetophenone. This reaction will need reagent HCl, ZnCl2 and solvent diethyl ether. The yield is about 71%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=CC(=C1C)O)O
(2)InChI: InChI=1S/C8H10O2/c1-5-3-7(9)4-8(10)6(5)2/h3-4,9-10H,1-2H3
(3)InChIKey: RCNCKKACINZDOI-UHFFFAOYSA-N