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100-19-6

100-19-6

4'-Nitroacetophenone

Synonyms
  • 4'-Nitroacetophenone
  • p-Nitroacetophenone
  • 100-19-6
  • 1-(4-Nitrophenyl)ethanone
  • 4-NITROACETOPHENONE
Molecular Formula
C8H7NO3

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

Molecular Formula
C8H7NO3
Iupac Name
1-(4-nitrophenyl)ethanone
Dtp Nci Cas Number
100-19-6
Canonical Smiles
CC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
StdInChi
InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3
StdInChiKey
YQYGPGKTNQNXMH-UHFFFAOYSA-N
Molecular Weight
165.15
Exact Mass
165.042593085
Average Mass
165.146 Da
Monoisotopic Mass
165.042593085
Boiling Point
275.4±13.0 °C at 760 mmHg
Experimental Boiling Point
201-202 °C
Experimental Melting Point
79 °C
Flash Point
129.4±12.6 °C
Density
1.2±0.1 g/cm3
Vapour Pressure
0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization
51.4±3.0 kJ/mol
Refractive Index
1.558
Molar Refractivity
42.8±0.3 cm3
Polar Surface Area
62.9 Ų
Polarizability
17.0±0.5 10-24cm3
Surface Tension
47.1±3.0 dyne/cm
Molar Volume
132.8±3.0 cm3
Acd LogP
1.42
Acd LogD Ph55
1.49
Acd Bcf Ph55
8.00
Acd Koc Ph55
154.22
Acd LogD Ph74
1.49
Acd Bcf Ph74
8.00
Acd Koc Ph74
154.22
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Heavy Atom Count
12
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
4
H Bond Donors
0
Freely Rotating Bonds
2
Rule of 5 Violations
0
Formal Charge
0
Complexity
189
Compound is Canonicalized
Yes

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