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4-Methylbenzotriazole

CAT: 0572-TRC-M288780-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M288780-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
29878-31-7
Synonyms
1H-Benzotriazole, 7-methyl-; 1H-Benzotriazole, 4-methyl- (8CI,9CI); Benzotriazole, 4-methyl- (6CI); 7-Methyl-1H-benzotriazole; 4-Methyl-1,2,3-benzotriazole; 4-Methyl-1H-benzo[d][1,2,3]triazole; 4-Methyl-1H-benzotriazole
Hazard Statement
Harmful if swallowed.
Purity
>95% (HPLC)
Smiles
Cc1cccc2[nH]nnc12
Molecular Formula
C7 H7 N3
Molecular Weight
133.15
InChI
InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
Additionnal Information
IUPAC name: 4-methyl-1H-benzotriazole
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-Methyl-1H-benzotriazole

4-Methylbenzotriazole is a member of benzotriazoles.

CAS Number29878-31-7
PubChem CID122499
IUPAC Name4-methyl-2H-benzotriazole
Molecular FormulaC7H7N3
Molecular Weight133.15
XLogP1.4
Topological Polar Surface Area41.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity126
SMILES
CC1=CC=CC2=NNN=C12
InChI
InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
InChIKey
CMGDVUCDZOBDNL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methyl-1H-benzotriazole
CAS: 29878-31-7
CID: 122499
Formula: C7H7N3
MW: 133.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight133.15
XLogP31.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass133.063997236
Monoisotopic Mass133.063997236
Topological Polar Surface Area41.6 Ų
Heavy Atom Count10
Formal Charge0
Complexity126
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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