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37148-51-9

37148-51-9

1-(3-Amino-4-bromophenyl)ethanone

Synonyms
  • 1-(3-amino-4-bromophenyl)ethanone
  • 37148-51-9
  • 3'-amino-4'-bromoacetophenone
  • 1-(3-amino-4-bromophenyl)ethan-1-one
  • 3 inverted exclamation marka-Amino-4 inverted exclamation marka-bromoacetophenone
Molecular Formula
C8H8BrNO

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Molecular Formula
C8H8BrNO
Iupac Name
1-(3-amino-4-bromophenyl)ethanone
Canonical Smiles
CC(=O)C1=CC(=C(C=C1)Br)N
StdInChi
InChI=1S/C8H8BrNO/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3
StdInChiKey
HYRBHUHCBGRDHI-UHFFFAOYSA-N
Molecular Weight
214.06
Exact Mass
212.97893
Average Mass
214.059 Da
Monoisotopic Mass
212.97893
Boiling Point
345.0±27.0 °C at 760 mmHg
Experimental Melting Point
114-118 °C
Flash Point
162.4±23.7 °C
Density
1.5±0.1 g/cm3
Vapour Pressure
0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization
58.9±3.0 kJ/mol
Refractive Index
1.608
Molar Refractivity
48.2±0.3 cm3
Polar Surface Area
43.1 Ų
Polarizability
19.1±0.5 10-24cm3
Surface Tension
48.9±3.0 dyne/cm
Molar Volume
139.4±3.0 cm3
Experimental Logp
0.872
xLogP3AA
1.6
Acd LogP
1.94
Acd LogD Ph55
1.91
Acd Bcf Ph55
16.66
Acd Koc Ph55
260.62
Acd LogD Ph74
1.91
Acd Bcf Ph74
16.66
Acd Koc Ph74
260.64
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Heavy Atom Count
11
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
2
H Bond Donors
2
Freely Rotating Bonds
1
Rule of 5 Violations
0
Formal Charge
0
Complexity
160
Compound is Canonicalized
Yes

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