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| CAS No.: | 496-73-1 |
|---|---|
| Name: | 4-METHYLRESORCINOL |
| Molecular Structure: | |
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| Formula: | C7H8O2 |
| Molecular Weight: | 124.139 |
| Synonyms: | Resorcinol,4-methyl- (7CI,8CI);1,3-Dihydroxy-4-methylbenzene;2,4-Dihydroxyphenylmethane;2,4-Dihydroxytoluene;2,4-Toluenediol;4-Methyl-1,3-dihydroxybenzene;4-Methylresorcin;4-Methylresorcinol;Cresorcinol;NKO 10; |
| EINECS: | 207-827-8 |
| Density: | 1.21 g/cm3 |
| Melting Point: | 104-108 °C |
| Boiling Point: | 264 °C at 760 mmHg |
| Flash Point: | 130.1 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 40.46000 |
| LogP: | 1.40620 |
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Specification
The 1,3-Benzenediol,4-methyl-, with the CAS registry number 496-73-1 and EINECS registry number 207-827-8, has the systematic name of 4-methylbenzene-1,3-diol. It is also called Aromatic Phenols. And the molecular formula of the chemical is C7H8O2.
The characteristics of 1,3-Benzenediol,4-methyl- are as followings: (1)ACD/LogP: 1.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.22; (4)ACD/LogD (pH 7.4): 1.22; (5)ACD/BCF (pH 5.5): 4.99; (6)ACD/BCF (pH 7.4): 4.97; (7)ACD/KOC (pH 5.5): 109.98; (8)ACD/KOC (pH 7.4): 109.52; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 34.84 cm3; (15)Molar Volume: 102.5 cm3; (16)Polarizability: 13.81×10-24cm3; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 130.1 °C; (20)nthalpy of Vaporization: 52.21 kJ/mol; (21)Boiling Point: 264 °C at 760 mmHg; (22)Vapour Pressure: 0.00609 mmHg at 25°C.
Uses of 1,3-Benzenediol,4-methyl-: It can react with acetoacetic acid ethyl ester to produce 7-hydroxy-4,6-dimethyl-chromen-2-one. This reaction will need reagent H2SO4. The reaction time is 24 hours with temperature of 20°C, and the yield is about 92%.
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: Oc1cc(O)c(cc1)C
(2)InChI: InChI=1/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3
(3)InChIKey: FNYDIAAMUCQQDE-UHFFFAOYAR