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99585-04-3

99585-04-3

7-Chloro-1-ethyl-1H-benzo[d]imidazol-2(3H)-one

Synonyms
  • 7-Chloro-1-ethyl-1H-benzo[d]imidazol-2(3H)-one
  • 99585-04-3
Molecular Formula
C9H9ClN2O

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Molecular Formula
C9H9ClN2O
Iupac Name
4-chloro-3-ethyl-1H-benzimidazol-2-one
Canonical Smiles
CCN1C2=C(C=CC=C2Cl)NC1=O
StdInChi
InChI=1S/C9H9ClN2O/c1-2-12-8-6(10)4-3-5-7(8)11-9(12)13/h3-5H,2H2,1H3,(H,11,13)
StdInChiKey
PXHPVQCACHGZMO-UHFFFAOYSA-N
Molecular Weight
196.63
Exact Mass
196.0403406
Average Mass
196.634 Da
Monoisotopic Mass
196.0403406
Density
1.3±0.1 g/cm3
Refractive Index
1.580
Molar Refractivity
50.5±0.3 cm3
Polar Surface Area
32.3 Ų
Polarizability
20.0±0.5 10-24cm3
Surface Tension
43.5±3.0 dyne/cm
Molar Volume
151.6±3.0 cm3
xLogP3AA
1.7
Acd LogP
1.98
Acd LogD Ph55
2.84
Acd Bcf Ph55
85.25
Acd Koc Ph55
838.66
Acd LogD Ph74
2.84
Acd Bcf Ph74
85.24
Acd Koc Ph74
838.56
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
1
Heavy Atom Count
13
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
1
Freely Rotating Bonds
1
Rule of 5 Violations
0
Formal Charge
0
Complexity
222
Compound is Canonicalized
Yes

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