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21402-26-6

21402-26-6

4-Bromo-3-chloroaniline

Synonyms
  • 4-Bromo-3-chloroaniline
  • 21402-26-6
  • Benzenamine, 4-bromo-3-chloro-
  • 3-CHLORO-4-BROMOANILINE
  • UNII-2GTM4SW4OH
Molecular Formula
C6H5BrClN

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Molecular Formula
C6H5BrClN
Iupac Name
4-bromo-3-chloroaniline
Canonical Smiles
C1=CC(=C(C=C1N)Cl)Br
StdInChi
InChI=1S/C6H5BrClN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
StdInChiKey
QLYHPNUFNZJXOQ-UHFFFAOYSA-N
Appearance
White Powder
Molecular Weight
206.47
Exact Mass
204.92939
Average Mass
206.468 Da
Monoisotopic Mass
204.92939
Boiling Point
276.3±20.0 °C at 760 mmHg
Experimental Boiling Point
276.3 °C
Experimental Melting Point
61-66 °C
Flash Point
120.9±21.8 °C
Density
1.7±0.1 g/cm3
Vapour Pressure
0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization
51.5±3.0 kJ/mol
Refractive Index
1.638
Molar Refractivity
43.1±0.3 cm3
Polar Surface Area
26 Ų
Polarizability
17.1±0.5 10-24cm3
Surface Tension
50.5±3.0 dyne/cm
Molar Volume
119.8±3.0 cm3
Experimental Logp
1.654
Acd LogP
2.84
Acd LogD Ph55
2.81
Acd Bcf Ph55
80.48
Acd Koc Ph55
804.32
Acd LogD Ph74
2.81
Acd Bcf Ph74
80.65
Acd Koc Ph74
806.04
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
0
Heavy Atom Count
9
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently Bonded Unit Count
1
H Bond Acceptors
1
H Bond Donors
2
Freely Rotating Bonds
0
Rule of 5 Violations
0
Formal Charge
0
Complexity
99.1
Compound is Canonicalized
Yes

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