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4-Methyl-1,3-benzenediol

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Name

4-Methyl-1,3-benzenediol

EINECS 207-827-8
CAS No. 496-73-1 Density 1.21 g/cm3
PSA 40.46000 LogP 1.40620
Solubility N/A Melting Point 104-108 °C
Formula C7H8O2 Boiling Point 264 °C at 760 mmHg
Molecular Weight 124.139 Flash Point 130.1 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 496-73-1 (4-METHYLRESORCINOL) Hazard Symbols IrritantXi
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;

Article Data 59

4-Methyl-1,3-benzenediol 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

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