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99585-09-8

99585-09-8

1-(3-Chloro-2-methoxyphenyl)ethanone

Synonyms
  • 1-(3-Chloro-2-methoxyphenyl)ethanone
  • 99585-09-8
  • 1-(3-chloro-2-methoxyphenyl)ethan-1-one
  • Acetophenone, 3'-chloro-2'-methoxy-
  • SCHEMBL698873
Molecular Formula
C9H9ClO2

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Molecular Formula
C9H9ClO2
Iupac Name
1-(3-chloro-2-methoxyphenyl)ethanone
Canonical Smiles
CC(=O)C1=C(C(=CC=C1)Cl)OC
StdInChi
InChI=1S/C9H9ClO2/c1-6(11)7-4-3-5-8(10)9(7)12-2/h3-5H,1-2H3
StdInChiKey
LDFDTYKLLMFRDM-UHFFFAOYSA-N
Molecular Weight
184.62
Exact Mass
184.0291072
Average Mass
184.620 Da
Monoisotopic Mass
184.0291072
Boiling Point
275.5±25.0 °C at 760 mmHg
Flash Point
118.5±22.2 °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
1.522
Molar Refractivity
47.9±0.3 cm3
Polar Surface Area
26.3 Ų
Polarizability
19.0±0.5 10-24cm3
Surface Tension
36.2±3.0 dyne/cm
Molar Volume
156.9±3.0 cm3
xLogP3AA
2.2
Acd LogP
2.67
Acd LogD Ph55
2.40
Acd Bcf Ph55
39.63
Acd Koc Ph55
484.70
Acd LogD Ph74
2.40
Acd Bcf Ph74
39.63
Acd Koc Ph74
484.70
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
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
2
Rule of 5 Violations
0
Formal Charge
0
Complexity
170
Compound is Canonicalized
Yes

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