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53518-14-2

53518-14-2

2H-1-Benzopyran-2-one, 7-(dimethylamino)-4-(trifluoromethyl)-

Synonyms
  • Coumarin 152
  • 53518-14-2
  • 2H-1-Benzopyran-2-one, 7-(dimethylamino)-4-(trifluoromethyl)-
  • 7-(Dimethylamino)-4-(trifluoromethyl)coumarin
  • 7-(dimethylamino)-4-(trifluoromethyl)chromen-2-one
Molecular Formula
C12H10F3NO2

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Molecular Formula
C12H10F3NO2
Iupac Name
7-(dimethylamino)-4-(trifluoromethyl)chromen-2-one
Canonical Smiles
CN(C)C1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F
StdInChi
InChI=1S/C12H10F3NO2/c1-16(2)7-3-4-8-9(12(13,14)15)6-11(17)18-10(8)5-7/h3-6H,1-2H3
StdInChiKey
KDTAEYOYAZPLIC-UHFFFAOYSA-N
Molecular Weight
257.21
Exact Mass
257.06636305
Average Mass
257.208 Da
Monoisotopic Mass
257.06636305
Boiling Point
323.7±42.0 °C at 760 mmHg
Flash Point
149.6±27.9 °C
Density
1.4±0.1 g/cm3
Vapour Pressure
0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization
56.6±3.0 kJ/mol
Refractive Index
1.545
Molar Refractivity
58.9±0.3 cm3
Polar Surface Area
29.5 Ų
Polarizability
23.3±0.5 10-24cm3
Surface Tension
40.8±3.0 dyne/cm
Molar Volume
186.1±3.0 cm3
Experimental Logp
2.225
Acd LogP
3.60
Acd LogD Ph55
3.16
Acd Bcf Ph55
148.54
Acd Koc Ph55
1248.00
Acd LogD Ph74
3.16
Acd Bcf Ph74
148.55
Acd Koc Ph74
1248.06
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
1
Heavy Atom Count
18
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
3
H Bond Donors
0
Freely Rotating Bonds
2
Rule of 5 Violations
0
Formal Charge
0
Complexity
376
Compound is Canonicalized
Yes

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