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136-85-6 molecular structure
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5-methyl-1H-1,2,3-benzotriazole

ChemBase ID: 107907
Molecular Formular: C7H7N3
Molecular Mass: 133.15058
Monoisotopic Mass: 133.06399724
SMILES and InChIs

SMILES:
Cc1ccc2[nH]nnc2c1
Canonical SMILES:
Cc1ccc2c(c1)nn[nH]2
InChI:
InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
InChIKey:
LRUDIIUSNGCQKF-UHFFFAOYSA-N

Cite this record

CBID:107907 http://www.chembase.cn/molecule-107907.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyl-1H-1,2,3-benzotriazole
IUPAC Traditional name
1H-benzotriazole, 5-methyl-
Synonyms
5-Methyl-1H-benzotriazole
5-Methyl-1H-benzo[d][1,2,3]triazole
5-methyl-1h-benzotriazole
5-Methyl-1H-benzo[d][1,2,3]triazole
5-Tolyltriazole
6-Methyl-1,2,3-benzotriazole
6-Tolyltriazole
NSC 122012
TTA
Tolutriazole
6-Methyl-1H-benzotriazole
5-Methyl-1,2,3-benzotriazole
5-METHYLBENZOTRIAZOLE
5-甲基-1H-苯并三唑
5-甲基-1H-苯三唑
CAS Number
136-85-6
EC Number
205-265-8
MDL Number
MFCD00005702
Beilstein Number
116658
PubChem SID
162095107
24851750
PubChem CID
8705

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.855946  H Acceptors
H Donor LogD (pH = 5.5) 1.814503 
LogD (pH = 7.4) 1.800135  Log P 1.8147036 
Molar Refractivity 39.0993 cm3 Polarizability 15.54635 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Of-White Solid expand Show data source
Melting Point
77-79°C expand Show data source
77-84°C expand Show data source
80-82 °C(lit.) expand Show data source
Boiling Point
210-212 °C/12 mmHg(lit.) expand Show data source
210-212°C/12mm expand Show data source
Storage Condition
Refrigerator expand Show data source
RTECS
DM1400000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
R:22 expand Show data source
Safety Statements
26 expand Show data source
26-36/37 expand Show data source
S:36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98% (HPLC) expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
analytical standard, for environmental analysis expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C7H7N3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05205436 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 196304 external link
Packaging
10 g in glass bottle
50 g in poly bottle
Toronto Research Chemicals - M288785 external link
A potential nitrification inhibitor of urea fertilizer in agricultural soils.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Pillard, D., et al.: Environ. Toxicol. Chem., 14, 311 (1995)
  • • Call, H., et al.: J. Biotechnol., 53, 163 (1995)
  • • McCarty, G., et al.: Biol. Fertil. Soils, 29, 1 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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