-
Name
4-FLUORO-2-NITROBENZYL BROMIDE
- EINECS
- CAS No. 76437-44-0
- Article Data4
- CAS DataBase
- Density 1.734 g/cm3
- Solubility
- Melting Point
- Formula C7H5BrFNO2
- Boiling Point 280.767 °C at 760 mmHg
- Molecular Weight 234.025
- Flash Point 123.604 °C
- Transport Information
- Appearance
- Safety 26-36/37/39-45
- Risk Codes 22-34
-
Molecular Structure
- Hazard Symbols C
- Synonyms 1-Bromomethyl-4-fluoro-2-nitrobenzene;2-Bromomethyl-5-fluoronitrobenzene;2-Nitro-4-fluorobenzyl bromide;1-(bromomethyl)-4-fluoro-2-nitrobenzene;benzene, 1-(bromomethyl)-4-fluoro-2-nitro-;4-Fluoro-2-nitrobenzyl bromide;
- PSA 45.82000
- LogP 3.15200
2-Bromomethyl-5-fluoronitrobenzene Specification
The Benzene,1-(bromomethyl)-4-fluoro-2-nitro-, with the CAS registry number 76437-44-0, has the systematic name of 1-(bromomethyl)-4-fluoro-2-nitrobenzene. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C7H5BrFNO2.
The characteristics of Benzene,1-(bromomethyl)-4-fluoro-2-nitro- are as followings: (1)ACD/LogP: 2.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 56; (6)ACD/BCF (pH 7.4): 56; (7)ACD/KOC (pH 5.5): 619; (8)ACD/KOC (pH 7.4): 619; (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: 1.588; (14)Molar Refractivity: 45.44 cm3; (15)Molar Volume: 134.977 cm3; (16)Polarizability: 18.014×10-24cm3; (17)Surface Tension: 49.949 dyne/cm; (18)Density: 1.734 g/cm3; (19)Flash Point: 123.604 °C; (20)Enthalpy of Vaporization: 49.865 kJ/mol; (21)Boiling Point: 280.767 °C at 760 mmHg; (22)Vapour Pressure: 0.006 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrCc1ccc(F)cc1[N+]([O-])=O
(2)InChI: InChI=1/C7H5BrFNO2/c8-4-5-1-2-6(9)3-7(5)10(11)12/h1-3H,4H2
(3)InChIKey: NBRNHHKYVFAXCZ-UHFFFAOYAH
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