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3-Propoxyaniline

CAT: 0572-TRC-B524655-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B524655-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4469-79-8
Hazard Statement
Harmful if swallowed; UN number: UN3082; Packing Group: III
Purity
>95% (GC)
Smiles
CCCOC1=CC=CC(=C1)N
Molecular Formula
C9H13NO
Molecular Weight
151.2
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3-Propoxyaniline
CAS Number4469-79-8
PubChem CID427432
IUPAC Name3-propoxyaniline
Molecular FormulaC9H13NO
Molecular Weight151.21
XLogP2.3
Topological Polar Surface Area35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count11
Formal Charge0
Complexity106
SMILES
CCCOC1=CC=CC(=C1)N
InChI
InChI=1S/C9H13NO/c1-2-6-11-9-5-3-4-8(10)7-9/h3-5,7H,2,6,10H2,1H3
InChIKey
VPAHCDXFLUSULH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Propoxyaniline
CAS: 4469-79-8
CID: 427432
Formula: C9H13NO
MW: 151.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight151.21
XLogP32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass151.099714038
Monoisotopic Mass151.099714038
Topological Polar Surface Area35.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity106
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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