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71022-43-0

71022-43-0

3,5-Dinitrobenzyl alcohol

Synonyms
  • 3,5-Dinitrobenzyl alcohol
  • 71022-43-0
  • (3,5-Dinitrophenyl)methanol
  • 3,5-DinitrobenzeneMethanol
  • Benzenemethanol, 3,5-dinitro-
Molecular Formula
C7H6N2O5

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Molecular Formula
C7H6N2O5
Iupac Name
(3,5-dinitrophenyl)methanol
Canonical Smiles
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])CO
StdInChi
InChI=1S/C7H6N2O5/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3,10H,4H2
StdInChiKey
GPHYIQCSMDYRGJ-UHFFFAOYSA-N
Appearance
Not Available
Molecular Weight
198.13
Exact Mass
198.02767130
Average Mass
198.133 Da
Monoisotopic Mass
198.02767130
Boiling Point
404.2±30.0 °C at 760 mmHg
Experimental Boiling Point
404.2 °C
Experimental Melting Point
88-91 °C
Flash Point
183.7±13.0 °C
Density
1.6±0.1 g/cm3
Vapour Pressure
0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization
69.1±3.0 kJ/mol
Refractive Index
1.641
Molar Refractivity
45.8±0.3 cm3
Polar Surface Area
112 Ų
Polarizability
18.2±0.5 10-24cm3
Surface Tension
73.6±3.0 dyne/cm
Molar Volume
126.9±3.0 cm3
Experimental Logp
0.394
xLogP3AA
0.7
Acd LogP
0.43
Acd LogD Ph55
1.03
Acd Bcf Ph55
3.55
Acd Koc Ph55
86.11
Acd LogD Ph74
1.03
Acd Bcf Ph74
3.55
Acd Koc Ph74
86.11
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
1
Heavy Atom Count
14
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
7
H Bond Donors
1
Freely Rotating Bonds
3
Rule of 5 Violations
0
Formal Charge
0
Complexity
211
Compound is Canonicalized
Yes

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