3,4-DIMETHYLBENZENE-1-CARBONYL CHLORIDE

The Benzoyl chloride,3,4-dimethyl-, with CAS registry number 21900-23-2, belongs to the following product category: Acid halide. It has the systematic name of 3,4-dimethylbenzoyl chloride. This chemical should be stored under Nitrogen. And the chemical formula of this chemical is C₉H₉ClO.

Physical properties of Benzoyl chloride,3,4-dimethyl-: (1)ACD/LogP: 3.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.13; (4)ACD/LogD (pH 7.4): 3.13; (5)ACD/BCF (pH 5.5): 140.77; (6)ACD/BCF (pH 7.4): 140.77; (7)ACD/KOC (pH 5.5): 1200.94; (8)ACD/KOC (pH 7.4): 1200.94; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 46.14 cm³; (15)Molar Volume: 148.3 cm³; (16)Polarizability: 18.29×10^-24cm³; (17)Surface Tension: 37.1 dyne/cm; (18)Density: 1.136 g/cm³; (19)Flash Point: 112.4 °C; (20)Enthalpy of Vaporization: 49.5 kJ/mol; (21)Boiling Point: 257.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0145 mmHg at 25°C.

Uses of Benzoyl chloride,3,4-dimethyl-: it can be used to produce 3,4-dimethyl-styrene. This reaction will need reagents palladium acetate, N-benzyldimethylamine and solvent toluene. The reaction time is 4 hour(s) with reaction temperature of 100 ℃. The yield is about 53%.

When you are using this chemical, please be cautious about it as the following:
The Benzoyl chloride,3,4-dimethyl- may cause burns. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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: ClC(=O)c1cc(c(cc1)C)C
(2)InChI: InChI=1/C9H9ClO/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3
(3)InChIKey: RGAKSNQOIIYQRM-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C9H9ClO/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3
(5)Std. InChIKey: RGAKSNQOIIYQRM-UHFFFAOYSA-N