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4- (3-Chlorophenoxy) aniline

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CAS Number
56705-51-2
Synonyms
4-Amino-3'-chlorodiphenyl ether
MDL Number
MFCD01733273
Purity
=95%
Smiles
Nc1ccc(Oc2cccc(Cl)c2)cc1

Chemical Information

4-(3-Chlorophenoxy)aniline
CAS Number56705-51-2
PubChem CID41972
IUPAC Name4-(3-chlorophenoxy)aniline
Molecular FormulaC12H10ClNO
Molecular Weight219.66
XLogP3.9
Topological Polar Surface Area35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count15
Formal Charge0
Complexity192
SMILES
C1=CC(=CC(=C1)Cl)OC2=CC=C(C=C2)N
InChI
InChI=1S/C12H10ClNO/c13-9-2-1-3-12(8-9)15-11-6-4-10(14)5-7-11/h1-8H,14H2
InChIKey
COOTUHZXYCEPGE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(3-Chlorophenoxy)aniline
CAS: 56705-51-2
CID: 41972
Formula: C12H10ClNO
MW: 219.66
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight219.66
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass219.0450916
Monoisotopic Mass219.0450916
Topological Polar Surface Area35.3 Ų
Heavy Atom Count15
Formal Charge0
Complexity192
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes