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6818-99-1 molecular structure
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3-chloro-1H-1,2,4-triazole

ChemBase ID: 71911
Molecular Formular: C2H2ClN3
Molecular Mass: 103.51038
Monoisotopic Mass: 102.99372476
SMILES and InChIs

SMILES:
n1c(n[nH]c1)Cl
Canonical SMILES:
Clc1n[nH]cn1
InChI:
InChI=1S/C2H2ClN3/c3-2-4-1-5-6-2/h1H,(H,4,5,6)
InChIKey:
QGOUKZPSCTVYLX-UHFFFAOYSA-N

Cite this record

CBID:71911 http://www.chembase.cn/molecule-71911.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-1H-1,2,4-triazole
IUPAC Traditional name
3-chloro-1H-1,2,4-triazole
Synonyms
3-Chloro-1H-1,2,4-triazole
3-Chloro-1,2,4-triazole
3-Chloro-1,2,4-triazole
3-氯-1,2,4-三唑
CAS Number
6818-99-1
EC Number
229-892-1
MDL Number
MFCD00128812
MFCD00955534
PubChem SID
162037230
PubChem CID
81265

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.754218  H Acceptors
H Donor LogD (pH = 5.5) 0.49922267 
LogD (pH = 7.4) 0.48105186  Log P 0.49946052 
Molar Refractivity 24.4181 cm3 Polarizability 8.40245 Å3
Polar Surface Area 41.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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