2,5-DIMETHYLBENZONITRILE

The Benzonitrile,2,5-dimethyl- is an organic compound with the formula C₉H₉N. With the CAS registry number 13730-09-1, the IUPAC name of this chemical is 2,5-dimethylbenzonitrile.

Physical properties about Benzonitrile,2,5-dimethyl- are: (1)ACD/LogP: 2.58; (2)ACD/LogD (pH 5.5): 2.58; (3)ACD/LogD (pH 7.4): 2.58; (4)ACD/BCF (pH 5.5): 53.34; (5)ACD/BCF (pH 7.4): 53.34; (6)ACD/KOC (pH 5.5): 599.6; (7)ACD/KOC (pH 7.4): 599.6; (8)#H bond acceptors: 1; (9)Polar Surface Area: 23.79 Å²; (10)Index of Refraction: 1.525; (11)Molar Refractivity: 40.56 cm³; (12)Molar Volume: 132.2 cm³; (13)Polarizability: 16.08×10^-24cm³; (14)Surface Tension: 38.6 dyne/cm; (15)Density: 0.99 g/cm3; (16)Flash Point: 95.7 °C; (17)Enthalpy of Vaporization: 46.27 kJ/mol; (18)Boiling Point: 226.1 °C at 760 mmHg; (19)Vapour Pressure: 0.0831 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,5-dimethyl-benzoic acid . This reaction will need reagent Pb(SCN)₂. The reaction time is 20 min with reaction temperature of 220 - 230 °C.

Uses of Benzonitrile,2,5-dimethyl-: it can be used to produce 2,5-bis-bromomethyl-benzonitrile at temperature of 80 °C. It will need reagent NBS, benzoyl peroxide and solvent CCl₄ with reaction time of 2 hours. The yield is about 61%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cc(ccc1C)C
(2)InChI: InChI=1/C9H9N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,1-2H3
(3)InChIKey: OZOQTENKIVKILK-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C9H9N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,1-2H3
(5)Std. InChIKey: OZOQTENKIVKILK-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	1700mg/kg (1700mg/kg)		Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 19, Pg. 225, 1969.
rat	LD50	oral	3gm/kg (3000mg/kg)		Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 19, Pg. 225, 1969.