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1889-71-0

1889-71-0

Benzyl 4-chlorophenyl ketone

Synonyms
  • Benzyl 4-chlorophenyl ketone
  • 1889-71-0
  • 1-(4-chlorophenyl)-2-phenylethanone
  • 4'-Chloro-2-phenylacetophenone
  • 4-Chlorodeoxybenzoin
Molecular Formula
C14H11ClO

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Identifying information of the product such as name, CAS number, structure or description

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

Molecular Formula
C14H11ClO
Iupac Name
1-(4-chlorophenyl)-2-phenylethanone
Dtp Nci Cas Number
1889-71-0
Canonical Smiles
C1=CC=C(C=C1)CC(=O)C2=CC=C(C=C2)Cl
StdInChi
InChI=1S/C14H11ClO/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9H,10H2
StdInChiKey
DXVALSKCLLBZEB-UHFFFAOYSA-N
Appearance
Not Available
Molecular Weight
230.69
Exact Mass
230.0498427
Average Mass
230.689 Da
Monoisotopic Mass
230.0498427
Boiling Point
365.4±17.0 °C at 760 mmHg
Experimental Boiling Point
365.4 °C
Experimental Melting Point
103-107 °C
Flash Point
197.6±12.1 °C
Density
1.2±0.1 g/cm3
Vapour Pressure
0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization
61.2±3.0 kJ/mol
Refractive Index
1.594
Molar Refractivity
65.7±0.3 cm3
Polar Surface Area
17.1 Ų
Polarizability
26.0±0.5 10-24cm3
Surface Tension
44.6±3.0 dyne/cm
Molar Volume
193.6±3.0 cm3
Experimental Logp
2.521
Acd LogP
3.86
Acd LogD Ph55
4.12
Acd Bcf Ph55
800.65
Acd Koc Ph55
4167.60
Acd LogD Ph74
4.12
Acd Bcf Ph74
800.65
Acd Koc Ph74
4167.60
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
3
Heavy Atom Count
16
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
1
H Bond Donors
0
Freely Rotating Bonds
3
Rule of 5 Violations
0
Formal Charge
0
Complexity
225
Compound is Canonicalized
Yes

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