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16634-88-1

16634-88-1

5-Bromo-2-hydroxy-3-nitrobenzaldehyde

Synonyms
  • 5-Bromo-2-hydroxy-3-nitrobenzaldehyde
  • 16634-88-1
  • 5-Bromo-3-nitrosalicylaldehyde
  • Benzaldehyde, 5-bromo-2-hydroxy-3-nitro-
  • MFCD00130110
Molecular Formula
C7H4BrNO4

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Molecular Formula
C7H4BrNO4
Iupac Name
5-bromo-2-hydroxy-3-nitrobenzaldehyde
Canonical Smiles
C1=C(C=C(C(=C1C=O)O)[N+](=O)[O-])Br
StdInChi
InChI=1S/C7H4BrNO4/c8-5-1-4(3-10)7(11)6(2-5)9(12)13/h1-3,11H
StdInChiKey
YEYPSUQQZNDKDE-UHFFFAOYSA-N
Molecular Weight
246.01
Exact Mass
244.93237
Average Mass
246.015 Da
Monoisotopic Mass
244.93237
Boiling Point
265.8±40.0 °C at 760 mmHg
Experimental Boiling Point
265.8 °C
Experimental Melting Point
125-128 °C
Flash Point
114.6±27.3 °C
Density
1.9±0.1 g/cm3
Vapour Pressure
0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization
52.4±3.0 kJ/mol
Refractive Index
1.697
Molar Refractivity
49.1±0.3 cm3
Polar Surface Area
83.1 Ų
Polarizability
19.5±0.5 10-24cm3
Surface Tension
73.4±3.0 dyne/cm
Molar Volume
127.6±3.0 cm3
Experimental Logp
2.606
xLogP3AA
2.1
Acd LogP
3.13
Acd LogD Ph55
2.14
Acd Bcf Ph55
12.33
Acd Koc Ph55
90.45
Acd LogD Ph74
0.57
Acd Bcf Ph74
1.00
Acd Koc Ph74
2.43
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Heavy Atom Count
13
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
5
H Bond Donors
1
Freely Rotating Bonds
2
Rule of 5 Violations
0
Formal Charge
0
Complexity
217
Compound is Canonicalized
Yes

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