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2,4,5-Trimethylaniline

CAT: 0572-TRC-T797580-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T797580-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
137-17-7
Synonyms
Benzenamine, 2,4,5-trimethyl-; Aniline, 2,4,5-trimethyl- (6CI,7CI,8CI); 2,4,5-Trimethylbenzenamine; 2,4,5-Trimethylphenylamine; NSC 37004; NSC 5297; Pseudocumidine; ψ-Cumidine
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
Cc1cc(C)c(N)cc1C
Molecular Formula
C9 H13 N
Molecular Weight
135.21
InChI
InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3
Additionnal Information
IUPAC name: 2,4,5-trimethylaniline
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

2,4,5-Trimethylaniline

2,4,5-Trimethylaniline and its strong acid salts can cause cancer according to an independent committee of scientific and health experts.

CAS Number137-17-7
PubChem CID8717
IUPAC Name2,4,5-trimethylaniline
Molecular FormulaC9H13N
Molecular Weight135.21
XLogP2.3
Topological Polar Surface Area26
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity111
SMILES
CC1=CC(=C(C=C1C)N)C
InChI
InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3
InChIKey
BMIPMKQAAJKBKP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,4,5-Trimethylaniline
CAS: 137-17-7
CID: 8717
Formula: C9H13N
MW: 135.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight135.21
XLogP32.3
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
Complexity111
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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