2-ETHYLTOLUENE

Reported in EPA TSCA Inventory.

The 2-Ethyltoluene with cas registry number of 611-14-3 is clear colorless to slightly yellow liquid. Its EINECS registry number is 210-255-1. Both its systematic name and IUPAC name are the same which is called 1-ethyl-2-methylbenzene. It also has several superlist names which include 1-Ethyl-2-methylbenzene and 1-Methyl-2-ethylbenzene. This chemical belongs to the following categories: Arenes; Building Blocks; Organic Building Blocks.

The physical properties about this chemical are: (1)ACD/LogP: 3.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.67; (4)ACD/LogD (pH 7.4): 3.67; (5)ACD/BCF (pH 5.5): 362.28; (6)ACD/BCF (pH 7.4): 362.28; (7)ACD/KOC (pH 5.5): 2362.46; (8)ACD/KOC (pH 7.4): 2362.46; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.498; (13)Molar Refractivity: 40.62 cm³; (14)Molar Volume: 138.5 cm³; (15)Surface Tension: 29 dyne/cm; (16)Density: 0.867 g/cm³; (17)Flash Point: 39.4 °C; (18)Enthalpy of Vaporization: 38.41 kJ/mol; (19)Boiling Point: 164.1 °C at 760 mmHg; (20)Vapour Pressure: 2.62 mmHg at 25°C ; (21)Refractive index: 1.505.

Uses of 2-Ethyltoluene: It is used in organic synthesis. For example, it can produce 1-(1-bromo-ethyl)-2-bromomethyl-benzene with reagent N-bromosuccinimide, benzoyl peroxide and solvent CCl₄. The yield is 100%.

When you are using this chemical, please be cautious about it as the following:
This chemical is mildly toxic by ingestion and inhalation. If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label. It is also flammable when exposed to heat, flame or oxidizers. When heated to decomposition, it emits acrid smoke and irritating fumes.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cccc(c1CC)C;
(2)InChI: InChI=1/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3;
(3)InChIKey: HYFLWBNQFMXCPA-UHFFFAOYAT

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LC50	inhalation	50gm/m3/2H (50000mg/m3)		"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 69, 1982.
mouse	LC50	inhalation	54gm/m3/4H (54000mg/m3)		"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 69, 1982.
rat	LDLo	oral	5gm/kg (5000mg/kg)		"Toxicology and Biochemistry of Aromatic Hydrocarbons," Gerarde, H., New York, Elsevier, 1960Vol. -, Pg. 57, 1960.