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3457-45-2

3457-45-2

4-Acetylbenzaldehyde

Synonyms
  • 4-Acetylbenzaldehyde
  • 3457-45-2
  • 4-Formylacetophenone
  • Benzaldehyde, 4-acetyl-
  • 4'-Formylacetophenone
Molecular Formula
C9H8O2

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Molecular Formula
C9H8O2
Iupac Name
4-acetylbenzaldehyde
Canonical Smiles
CC(=O)C1=CC=C(C=C1)C=O
StdInChi
InChI=1S/C9H8O2/c1-7(11)9-4-2-8(6-10)3-5-9/h2-6H,1H3
StdInChiKey
KTFKRVMXIVSARW-UHFFFAOYSA-N
Appearance
Not Available
Molecular Weight
148.16
Exact Mass
148.052429494
Average Mass
148.159 Da
Monoisotopic Mass
148.052429494
Boiling Point
286.4±23.0 °C at 760 mmHg
Experimental Boiling Point
286.4 °C
Experimental Melting Point
33 °C
Flash Point
106.6±19.6 °C
Density
1.1±0.1 g/cm3
Vapour Pressure
0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization
52.5±3.0 kJ/mol
Refractive Index
1.562
Molar Refractivity
43.0±0.3 cm3
Polar Surface Area
34.1 Ų
Polarizability
17.1±0.5 10-24cm3
Surface Tension
41.9±3.0 dyne/cm
Molar Volume
132.6±3.0 cm3
Experimental Logp
0.225
Acd LogP
1.52
Acd LogD Ph55
1.51
Acd Bcf Ph55
8.27
Acd Koc Ph55
157.88
Acd LogD Ph74
1.51
Acd Bcf Ph74
8.27
Acd Koc Ph74
157.88
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
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
0
Freely Rotating Bonds
2
Rule of 5 Violations
0
Formal Charge
0
Complexity
155
Compound is Canonicalized
Yes

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