Basic information
- CAS
70965-23-0- Standard SMILES
COC(=O)Cn1cnc([N+](=O)[O-])n1- InChIKey
XBISXCYXLGZZFH-UHFFFAOYSA-N- Molecular formula
- C5H6N4O4
- Average molar mass
- 186.13 g/mol
- Monoisotopic mass
- 186.03890469
Names & identifiers
- Preferred name
- Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate
- IUPAC
- methyl 2-(3-nitro-1,2,4-triazol-1-yl)acetate
- English name
- methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetate
- Molecular formula
- C5H6N4O4
- Molecular weight
- 186.13
Names & synonyms
70965-23-0Methyl (3-nitro-1H-1,2,4-triazol-1-yl)acetateMethyl 2-(3-nitro-1H-1,2,4-triazol-1-yl)acetatemethyl 2-(3-nitro-1,2,4-triazol-1-yl)acetateMFCD01027023methyl 2-(3-nitro-1,2,4-triazolyl)acetateNSC321250(3-Nitro-[1,2,4]triazol-1-yl)-acetic acid methyl esterDTXSID60317868XBISXCYXLGZZFH-UHFFFAOYSA-NALBB-006423SBB000255
Show more names
methyl 2-(3-nitro-1,2,4-triazol-1-yl)ethanoate3-nitro-1H-1,2,4-Triazole-1-acetic acid methyl ester2-(3-nitro-1,2,4-triazol-1-yl)acetic acid methyl ester1H-1,2,4-Triazole-1-acetic acid, 3-nitro-, methyl ester
STK326047AKOS000265066CCG-198431NSC-321250DA-25529LS-02253ST030995CS-0239011
Database identifiers
- CAS
70965-23-0- PubChem CID
- 331111
- DTXSID
DTXSID60317868
Properties
Computed structural properties
- XLogP
- -0.4
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 215
Experimental & physicochemical properties
LogP-0.38
Physicochemical properties
- Melting point
- 108 °C · 108 °C(Solv: ethanol (64-17-5))
- Boiling point
- 394.9 · 394.9±44.0 °C(Predicted)
- Density
- 1 · 1+-.0.1 g/cm3(Predicted)
- pka
- -2.75 · -2.75±0.50(Predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers3 total
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418684 +86-18949823763 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…