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2- (Phenoxymethyl) aniline

CAT: 0926-DDA58441-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0926-DDA58441-01Size:1 g
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CAS Number
78584-41-5
MDL Number
MFCD09025893
Smiles
C1=CC=C (C=C1) OCC2=CC=CC=C2N
Molecular Formula
C13H13NO
Molecular Weight
199.25 g/mol
Controlled
No

Chemical Information

2-(Phenoxymethyl)aniline
CAS Number78584-41-5
PubChem CID10774376
IUPAC Name2-(phenoxymethyl)aniline
Molecular FormulaC13H13NO
Molecular Weight199.25
XLogP2.7
Topological Polar Surface Area35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count15
Formal Charge0
Complexity177
SMILES
C1=CC=C(C=C1)OCC2=CC=CC=C2N
InChI
InChI=1S/C13H13NO/c14-13-9-5-4-6-11(13)10-15-12-7-2-1-3-8-12/h1-9H,10,14H2
InChIKey
MWUVUHYPGPVVOB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(Phenoxymethyl)aniline
CAS: 78584-41-5
CID: 10774376
Formula: C13H13NO
MW: 199.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight199.25
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass199.099714038
Monoisotopic Mass199.099714038
Topological Polar Surface Area35.3 Ų
Heavy Atom Count15
Formal Charge0
Complexity177
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

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