1H-1,2,4-Triazole, 5-chloro-
Basic information
- CAS
6818-99-1- Standard SMILES
Clc1ncn[nH]1- InChIKey
QGOUKZPSCTVYLX-UHFFFAOYSA-N- Molecular formula
- C2H2ClN3
- Average molar mass
- 103.51 g/mol
- Monoisotopic mass
- 102.9937248
Names & identifiers
- Preferred name
- 1H-1,2,4-Triazole, 5-chloro-
- IUPAC
- 5-chloro-1H-1,2,4-triazole
- English name
- 3-Chloro-1,2,4-triazole
- Molecular formula
- C2H2ClN3
- Molecular weight
- 103.51
Names & synonyms
3-Chloro-1H-1,2,4-triazole3-Chloro-s-triazole1H-1,2,4-Triazole, 5-chloro-EINECS 229-892-1NSC 153381RefChem:437871s-Triazole, 3-chloro-(VAN)s-Triazole, 3-chloro-(VAN) (8CI)229-892-13-Chloro-1,2,4-triazole6818-99-15-chloro-1H-1,2,4-triazole
Show more names
CHEMBRDG-BB 40173094-triazole,3-chloro-1h-23-chloro-2H-1,2,4-triazole3-CHLORO-1H-[1,2,4]TRIAZOLE3-Chloro-1,2,4-triazole >
3-Chloro-4H-1,2,4-triazole64304-35-41H-1,2,4-Triazole, 3-chloro-15182-43-1MFCD00128812s-Triazole, 3-chloro-C2H2ClN33-chloro-1H-(1,2,4)triazole
Database identifiers
- CAS
6818-99-1- PubChem CID
- 81265
- DTXSID
DTXSID8064480- EC Number
- 229-892-1
- Nikkaji
- J100.761K
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 48.1
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 167 to · 167.0 to 171.0 °C
- Boiling point
- 276 · 276.0±23.0 °C(Predicted)
- Density
- 1.564 · 1.564±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- solubility
- Soluble in methanol.
- form
- powder to crystal
- pka
- 7.96 · 7.96±0.20(Predicted)
- color
- White to Almost white
- InChI
- InChI=1S/C2H2ClN3/c3-2-4-1-5-6-2/h1H,(H,4,5,6)
- InChIKey
- QGOUKZPSCTVYLX-UHFFFAOYSA-N
- SMILES
- N1C(Cl)=NC=N1
- CAS DataBase Reference
- 6818 · 6818-99-1(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (85.1%)
Safety data
- tsca
- TSCA listed
- hs_code
- 2933998090
- risk_code
- 20/21/22-36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36/37/39
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1H-1,2,4-Triazole, 5-chloro-: INACTIVE
Applications
Uses3-Chloro-1,2,4-triazole is used as pharmaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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