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99585-10-1

99585-10-1

3-Chloro-4-ethoxybenzaldehyde

Synonyms
  • 3-chloro-4-ethoxybenzaldehyde
  • 99585-10-1
  • 3-chloro-4-ethoxy-benzaldehyde
  • CHEMBRDG-BB 4015100
  • SCHEMBL566725
Molecular Formula
C9H9ClO2

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Molecular Formula
C9H9ClO2
Iupac Name
3-chloro-4-ethoxybenzaldehyde
Canonical Smiles
CCOC1=C(C=C(C=C1)C=O)Cl
StdInChi
InChI=1S/C9H9ClO2/c1-2-12-9-4-3-7(6-11)5-8(9)10/h3-6H,2H2,1H3
StdInChiKey
ZYDPBMFCTQAEMR-UHFFFAOYSA-N
Molecular Weight
184.62
Exact Mass
184.0291072
Average Mass
184.620 Da
Monoisotopic Mass
184.0291072
Boiling Point
283.8±20.0 °C at 760 mmHg
Flash Point
123.4±20.8 °C
Density
1.2±0.1 g/cm3
Vapour Pressure
0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization
52.3±3.0 kJ/mol
Refractive Index
1.554
Molar Refractivity
49.2±0.3 cm3
Polar Surface Area
26.3 Ų
Polarizability
19.5±0.5 10-24cm3
Surface Tension
39.4±3.0 dyne/cm
Molar Volume
153.6±3.0 cm3
Acd LogP
2.80
Acd LogD Ph55
2.55
Acd Bcf Ph55
50.95
Acd Koc Ph55
580.19
Acd LogD Ph74
2.55
Acd Bcf Ph74
50.95
Acd Koc Ph74
580.19
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
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
2
H Bond Donors
0
Freely Rotating Bonds
3
Rule of 5 Violations
0
Formal Charge
0
Complexity
150
Compound is Canonicalized
Yes

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