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1016-58-6

1016-58-6

4,5-Dimethoxy-2-nitrobenzyl alcohol

Synonyms
  • 4,5-Dimethoxy-2-nitrobenzyl alcohol
  • 1016-58-6
  • 6-Nitroveratryl alcohol
  • (4,5-dimethoxy-2-nitrophenyl)methanol
  • Benzenemethanol, 4,5-dimethoxy-2-nitro-
Molecular Formula
C9H11NO5

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Approx. quantity, purity, specifications, monthly order or one-off etc

Molecular Formula
C9H11NO5
Iupac Name
(4,5-dimethoxy-2-nitrophenyl)methanol
Canonical Smiles
COC1=C(C=C(C(=C1)CO)[N+](=O)[O-])OC
StdInChi
InChI=1S/C9H11NO5/c1-14-8-3-6(5-11)7(10(12)13)4-9(8)15-2/h3-4,11H,5H2,1-2H3
StdInChiKey
WBSCOJBVYHQOFB-UHFFFAOYSA-N
Molecular Weight
213.19
Exact Mass
213.06372245
Average Mass
213.187 Da
Monoisotopic Mass
213.06372245
Boiling Point
383.9±37.0 °C at 760 mmHg
Experimental Boiling Point
383.9 °C
Experimental Melting Point
144-148 °C
Flash Point
186.0±26.5 °C
Density
1.3±0.1 g/cm3
Vapour Pressure
0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization
66.7±3.0 kJ/mol
Refractive Index
1.558
Molar Refractivity
52.6±0.3 cm3
Polar Surface Area
84.5 Ų
Polarizability
20.9±0.5 10-24cm3
Surface Tension
48.2±3.0 dyne/cm
Molar Volume
163.1±3.0 cm3
Experimental Logp
0.657
xLogP3AA
0.8
Acd LogP
0.97
Acd LogD Ph55
0.96
Acd Bcf Ph55
3.17
Acd Koc Ph55
79.49
Acd LogD Ph74
0.96
Acd Bcf Ph74
3.17
Acd Koc Ph74
79.49
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
3
Heavy Atom Count
15
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
6
H Bond Donors
1
Freely Rotating Bonds
4
Rule of 5 Violations
0
Formal Charge
0
Complexity
217
Compound is Canonicalized
Yes

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