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CAS No.: | 13730-09-1 |
---|---|
Name: | 2,5-DIMETHYLBENZONITRILE |
Article Data: | 35 |
Molecular Structure: | |
Formula: | C9H9N |
Molecular Weight: | 131.177 |
Synonyms: | 2,5-Dimethylbenzonitrile; |
EINECS: | 237-297-3 |
Density: | 0.99 g/cm3 |
Melting Point: | 13 °C |
Boiling Point: | 226.1 °C at 760 mmHg |
Flash Point: | 95.7 °C |
Hazard Symbols: | Xi |
Risk Codes: | 20/21/22 |
Safety: | 26-36/37/39 |
PSA: | 23.79000 |
LogP: | 2.17508 |
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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. |