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3,4,5-Trimethylaniline

CAT: 0572-TRC-T797293-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T797293-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1639-31-2
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
Cc1cc(N)cc(C)c1C
Molecular Formula
C9 H13 N
Molecular Weight
135.206
InChI
InChI=1S/C9H13N/c1-6-4-9(10)5-7(2)8(6)3/h4-5H,10H2,1-3H3
Additionnal Information
IUPAC name: 3,4,5-trimethylaniline
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3,4,5-Trimethylaniline
CAS Number1639-31-2
PubChem CID74227
IUPAC Name3,4,5-trimethylaniline
Molecular FormulaC9H13N
Molecular Weight135.21
XLogP2.6
Topological Polar Surface Area26
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity99
SMILES
CC1=CC(=CC(=C1C)C)N
InChI
InChI=1S/C9H13N/c1-6-4-9(10)5-7(2)8(6)3/h4-5H,10H2,1-3H3
InChIKey
BXCUMAUHMPSRPZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4,5-Trimethylaniline
CAS: 1639-31-2
CID: 74227
Formula: C9H13N
MW: 135.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight135.21
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass135.104799419
Monoisotopic Mass135.104799419
Topological Polar Surface Area26 Ų
Heavy Atom Count10
Formal Charge0
Complexity99.3
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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