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153505-37-4

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Basic Information
CAS No.: 153505-37-4
Name: 4-BROMO-5-FLUORO-1,2-PHENYLENEDIAMINE 98
Article Data: 6
Molecular Structure:
Molecular Structure of 153505-37-4 (4-BROMO-5-FLUORO-1,2-PHENYLENEDIAMINE 98)
Formula: C6H6BrFN2
Molecular Weight: 205.029
Synonyms: 4-Bromo-5-fluoro-1,2-benzenediamine;
Density: 1.792 g/cm3
Boiling Point: 297 °C at 760 mmHg
Flash Point: 133.4 °C
Hazard Symbols: IrritantXi
Risk Codes:  Xi:Irritant;
">  Xi:Irritant;
PSA: 52.04000
LogP: 2.91500
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Specification

This chemical is called 1,2-Benzenediamine,4-bromo-5-fluoro-, and its systematic name is 4-bromo-5-fluorobenzene-1,2-diamine. With the molecular formula of C6H6BrFN2, its molecular weight is 205.0294. The CAS registry number of this chemical is 153505-37-4.

Other characteristics of the 1,2-Benzenediamine,4-bromo-5-fluoro- can be summarised as followings: (1)ACD/LogP: 2.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.08; (4)ACD/LogD (pH 7.4): 2.08; (5)ACD/BCF (pH 5.5): 22.44; (6)ACD/BCF (pH 7.4): 22.56; (7)ACD/KOC (pH 5.5): 322.11; (8)ACD/KOC (pH 7.4): 323.79; (9)#H bond acceptors: 2; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.04 Å2; (13)Index of Refraction: 1.663; (14)Molar Refractivity: 42.4 cm3; (15)Molar Volume: 114.3 cm3; (16)Polarizability: 16.81×10-24cm3; (17)Surface Tension: 58.6 dyne/cm; (18)Density: 1.792 g/cm3; (19)Flash Point: 133.4 °C; (20)Enthalpy of Vaporization: 53.68 kJ/mol; (21)Boiling Point: 297 °C at 760 mmHg; (22)Vapour Pressure: 0.00139 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: Nc1cc(F)c(Br)cc1N
2.InChI: InChI=1/C6H6BrFN2/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,9-10H2
3.InChIKey:NDXWAQNAHFBGML-UHFFFAOYA