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21900-33-4

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Basic Information
CAS No.: 21900-33-4
Name: 3-BROMO-4-METHYL-BENZOYL CHLORIDE
Article Data: 32
Molecular Structure:
Molecular Structure of 21900-33-4 (3-BROMO-4-METHYL-BENZOYL CHLORIDE)
Formula: C8H6BrClO
Molecular Weight: 233.492
Synonyms: Benzoyl chloride, 3-bromo-4-methyl-;
Density: 1.574 g/cm3
Boiling Point: 281.9 °C at 760 mmHg
Flash Point: 124.3 °C
PSA: 17.07000
LogP: 3.13650
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Specification

The 3-Bromo-4-methyl benzoyl chloride, with the CAS registry number 21900-33-4, is also known as Benzoyl chloride, 3-bromo-4-methyl-. This chemical's molecular formula is C8H6BrClO and molecular weight is 233.4896. What's more, its systematic name is 3-Bromo-4-methylbenzoyl chloride.

Physical properties about 3-Bromo-4-methyl benzoyl chloride are: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.64; (4)ACD/LogD (pH 7.4): 3.64; (5)ACD/BCF (pH 5.5): 345.24; (6)ACD/BCF (pH 7.4): 345.24; (7)ACD/KOC (pH 5.5): 2282.42; (8)ACD/KOC (pH 7.4): 2282.42; (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: 1.575; (14)Molar Refractivity: 49.01 cm3; (15)Molar Volume: 148.3 cm3; (16)Polarizability: 19.42×10-24 cm3; (17)Surface Tension: 42.7 dyne/cm; (18)Density: 1.574 g/cm3; (19)Flash Point: 124.3 °C; (20)Enthalpy of Vaporization: 52.08 kJ/mol; (21)Boiling Point: 281.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00346 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cc(C(Cl)=O)ccc1C
(2) InChI: InChI=1/C8H6BrClO/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3
(3) InChIKey: LQBIFQKBCLOXHC-UHFFFAOYAM