-
Name
2-BROMO-3-CHLOROTOLUENE
- EINECS
- CAS No. 69190-56-3
- Article Data7
- CAS DataBase
- Density 1.535 g/cm3
- Solubility
- Melting Point
- Formula C7H6BrCl
- Boiling Point 229.1 °C at 760 mmHg
- Molecular Weight 205.482
- Flash Point 104.5 °C
- Transport Information
- Appearance
- Safety 61
- Risk Codes 22-50
-
Molecular Structure
- Hazard Symbols Xn,N
- Synonyms 2-Bromo-3-chlorotoluene;2-Bromo-1-chloro-3-methylbenzene;
- PSA 0.00000
- LogP 3.41090
Benzene,2-bromo-1-chloro-3-methyl- Specification
The Benzene,2-bromo-1-chloro-3-methyl-, with the CAS registry number 69190-56-3, is also known as 2-Bromo-3-chlorotoluene. It belongs to the product categories of Halogen toluene; Anisoles, Alkyloxy Compounds & Phenylacetates; Bromine Compounds; Chlorine Compounds. This chemical's molecular formula is C7H6BrCl and formula weight is 205.48. What's more, its IUPAC name is 2-bromo-1-chloro-3-methylbenzene.
Physical properties of Benzene,2-bromo-1-chloro-3-methyl- are: (1)ACD/LogP: 3.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.96; (4)ACD/BCF (pH 5.5): 596.91; (5)ACD/KOC (pH 5.5): 3377.52; (6)Index of Refraction: 1.566; (7)Molar Refractivity: 43.66 cm3; (8)Molar Volume: 133.8 cm3; (9)Polarizability: 17.3×10-24cm3; (10)Surface Tension: 37.5 dyne/cm; (11)Density: 1.535 g/cm3; (12)Flash Point: 104.5 °C; (13)Enthalpy of Vaporization: 44.68 kJ/mol; (14)Boiling Point: 229.1 °C at 760 mmHg; (15)Vapour Pressure: 0.107 mmHg at 25°C.
Uses of Benzene,2-bromo-1-chloro-3-methyl-: it can be used to produce 2-chloro-6,2',6'-trimethyl-biphenyl at the temperature of 120°C. It will need reagent K3PO4, Pd2(dba)3, DPEPhos and solvent toluene with the reaction time of 24 hours. It will also need catalyst 4A MS. It is Suzuki cross-coupling reaction. The yield is about 96%.
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You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cccc(c1Br)C
(2)InChI: InChI=1S/C7H6BrCl/c1-5-3-2-4-6(9)7(5)8/h2-4H,1H3
(3)InChIKey: ADSIBTDRKLGGEO-UHFFFAOYSA-N
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