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CAS No.: | 467442-07-5 |
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Name: | 4-BROMOMETHYL-3-CHLOROBENZOIC ACID |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C8H6BrClO2 |
Molecular Weight: | 249.491 |
Synonyms: | Benzoic acid, 4-(bromomethyl)-3-chloro-; |
Density: | 1.739 g/cm3 |
Boiling Point: | 352.4 °C at 760 mmHg |
Flash Point: | 166.9 °C |
PSA: | 37.30000 |
LogP: | 2.93310 |
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The 4-(Bromomethyl)-3-chlorobenzoic acid, with the CAS registry number 467442-07-5, is also known as Benzoic acid, 4-(bromomethyl)-3-chloro-. This chemical's molecular formula is C8H6BrClO2 and molecular weight is 249.49. What's more, its systematic name is called 4-(Bromomethyl)-3-chlorobenzoic acid.
Physical properties about 4-(Bromomethyl)-3-chlorobenzoic acid are: (1)ACD/LogP: 3.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.84; (4)ACD/LogD (pH 7.4): 0.57; (5)ACD/BCF (pH 5.5): 5.62; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 37.91; (8)ACD/KOC (pH 7.4): 2; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 50.72 cm3; (15)Molar Volume: 143.4 cm3; (16)Surface Tension: 57.1 dyne/cm; (17)Density: 1.739 g/cm3; (18)Flash Point: 166.9 °C; (19)Enthalpy of Vaporization: 63.02 kJ/mol; (20)Boiling Point: 352.4 °C at 760 mmHg; (21)Vapour Pressure: 1.43E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: BrCc1ccc(cc1Cl)C(O)=O
(2) InChI: InChI=1/C8H6BrClO2/c9-4-6-2-1-5(8(11)12)3-7(6)10/h1-3H,4H2,(H,11,12)
(3) InChIKey: QUKWHRILDXJHEI-UHFFFAOYAI