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1,2,4-Trimethylbenzene

CAT: 0572-TRC-T796176-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-T796176-100MGSize:100 mg
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CAS Number
95-63-6
Synonyms
Benzene, 1,2,4-trimethyl-; 1,2,4-Trimethylbenzene; 1,2,5-Trimethylbenzene; 1,3,4-Trimethylbenzene; 3,4-Dimethyltoluene; Methyl-p-xylene; NSC 65600; Pseudocumene; Pseudocumol; pseudo-Cumene; ψ-Cumene
Hazard Statement
Flammable liquid and vapour; UN number: UN3295; Packing Group: III
Smiles
Cc1ccc(C)c(C)c1
Molecular Formula
C9 H12
Molecular Weight
120.19
InChI
InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
Additionnal Information
IUPAC name: 1,2,4-trimethylbenzene
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

1,2,4-Trimethylbenzene

1,2,4-trimethylbenzene is a trimethylbenzene carrying methyl groups at positions 1, 2 and 4. It has a role as a neurotoxin.

CAS Number95-63-6
PubChem CID7247
IUPAC Name1,2,4-trimethylbenzene
Molecular FormulaC9H12
Molecular Weight120.19
XLogP3
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity86
SMILES
CC1=CC(=C(C=C1)C)C
InChI
InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h4-6H,1-3H3
InChIKey
GWHJZXXIDMPWGX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,2,4-Trimethylbenzene
CAS: 95-63-6
CID: 7247
Formula: C9H12
MW: 120.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight120.19
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Exact Mass120.093900383
Monoisotopic Mass120.093900383
Topological Polar Surface Area0 Ų
Heavy Atom Count9
Formal Charge0
Complexity86
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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