5-METHYL-1,3-BENZODIOXOLE

The 1,3-Benzodioxole,5-methyl-, with CAS registry number 7145-99-5, belongs to the following product category: Aromatic Hydrocarbons (substituted) & Derivatives. It has the systematic name of 5-methyl-1,3-benzodioxole. Its classification code is Drug / Therapeutic Agent. And the chemical formula of this chemical is C₈H₈O₂. What's more, its EINECS is 230-453-1.

Physical properties of 1,3-Benzodioxole,5-methyl-: (1)ACD/LogP: 2.54; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.54; (4)ACD/LogD (pH 7.4): 2.54; (5)ACD/BCF (pH 5.5): 50.17; (6)ACD/BCF (pH 7.4): 50.17; (7)ACD/KOC (pH 5.5): 573.85; (8)ACD/KOC (pH 7.4): 573.85; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 18.46 Å²; (13)Index of Refraction: 1.55; (14)Molar Refractivity: 37.23 cm³; (15)Molar Volume: 116.8 cm³; (16)Polarizability: 14.76×10^-24cm³; (17)Surface Tension: 43.5 dyne/cm; (18)Density: 1.164 g/cm³; (19)Flash Point: 76.1 °C; (20)Enthalpy of Vaporization: 41.88 kJ/mol; (21)Boiling Point: 200.4 °C at 760 mmHg; (22)Vapour Pressure: 0.46 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-[(benzo[1,3]dioxol-5-ylmethyl)-amino]-2-methyl-propan-1-ol. This reaction will need reagent H₂ and solvent ethanol. The reaction time is 6 hour(s). The yield is about 91%.

Uses of 1,3-Benzodioxole,5-methyl-: it can be used to produce 4-methyl-benzene-1,2-diol. This reaction will reagent Pb(OAc)₄.

You can still convert the following datas into molecular structure:
(1)SMILES: O1c2ccc(cc2OC1)C
(2)InChI: InChI=1/C8H8O2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-4H,5H2,1H3
(3)InChIKey: GHPODDMCSOYWNE-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C8H8O2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-4H,5H2,1H3
(5)Std. InChIKey: GHPODDMCSOYWNE-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD	intraperitoneal	> 500mg/kg (500mg/kg)		"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 230, 1954.