Basic information
- CAS
885950-26-5- Standard SMILES
CCOC(=O)c1nnn(Cc2ccc(F)cc2)c1C- InChIKey
CQBHVJSCOQGDTL-UHFFFAOYSA-N- Molecular formula
- C13H14FN3O2
- Average molar mass
- 263.27 g/mol
- Monoisotopic mass
- 263.10700486
Names & identifiers
- Preferred name
- Ethyl 1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
- IUPAC
- ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
- English name
- Ethyl 1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
- Molecular formula
- C13H14FN3O2
- Molecular weight
- 263.27
Names & synonyms
Ethyl 1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate885950-26-5MFCD06797391ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylateethyl 1-[(4-fluorophenyl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylateSCHEMBL15937175DTXSID201146609SBB102649AKOS005072916ethyl 1-[(4-fluorophenyl)methyl]-5-methyl-1,2,3-triazole-4-carboxylateCS-0363553H-32003
Show more names
1-(4-FLUOROBENZYL)-5-METHYL-1H-[1,2,3]-TRIAZOLE-4-CARBOXYLIC ACID ETHYL ESTER1H-1,2,3-Triazole-4-carboxylic acid, 1-[(4-fluorophenyl)methyl]-5-methyl-, ethyl ester
Ethyl1-(4-fluorobenzyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
Database identifiers
- CAS
885950-26-5- PubChem CID
- 2764580
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 57 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 308
Physicochemical properties
- Melting point
- 95 · 95
- Boiling point
- 402.6 · 402.6±55.0 °C(Predicted)
- Density
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- pka
- -0.88 · -0.88±0.12(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 280 · P280-P261-P271
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
- HS Code
- 2933998090 · 2933998090
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
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P280-P261-P271
Chemistry & industry
Suppliers2 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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