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CAS No.: | 42533-63-1 |
---|---|
Name: | 1-(bromomethyl)-2-chloro-4-nitrobenzene |
Article Data: | 15 |
Molecular Structure: | |
Formula: | C7H5BrClNO2 |
Molecular Weight: | 250.479 |
Synonyms: | Benzene, 1-(bromomethyl)-2-chloro-4-nitro-; |
EINECS: | 255-874-8 |
Density: | 1.755 g/cm3 |
Boiling Point: | 322.8 °C at 760 mmHg |
Flash Point: | 149 °C |
PSA: | 45.82000 |
LogP: | 3.66630 |
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The 1-(Bromomethyl)-2-chloro-4-nitro-benzene, with the CAS registry number 42533-63-1, is also known as Benzene, 1-(bromomethyl)-2-chloro-4-nitro-. And its EINECS registry number is 255-874-8. This chemical's molecular formula is C7H5BrClNO2 and molecular weight is 250.48. What's more, its systematic name is 1-(Bromomethyl)-2-chloro-4-nitrobenzene.
Physical properties about 1-(Bromomethyl)-2-chloro-4-nitro-benzene are: (1)ACD/LogP: 3.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.34; (4)ACD/LogD (pH 7.4): 3.34; (5)ACD/BCF (pH 5.5): 202.88; (6)ACD/BCF (pH 7.4): 202.88; (7)ACD/KOC (pH 5.5): 1560.04; (8)ACD/KOC (pH 7.4): 1560.04; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.623; (14)Molar Refractivity: 50.34 cm3; (15)Molar Volume: 142.7 cm3; (16)Polarizability: 19.95×10-24 cm3; (17)Surface Tension: 54.3 dyne/cm; (18)Density: 1.755 g/cm3; (19)Flash Point: 149 °C; (20)Enthalpy of Vaporization: 54.22 kJ/mol; (21)Boiling Point: 322.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000515 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: BrCc1ccc(cc1Cl)[N+]([O-])=O
(2) InChI: InChI=1S/C7H5BrClNO2/c8-4-5-1-2-6(10(11)12)3-7(5)9/h1-3H,4H2
(3) InChIKey: MBLOVZIAFQVXIN-UHFFFAOYSA-N