1-(3-chloro-2-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid
Basic information
- CAS
1039876-00-0- Standard SMILES
O=C(O)c1cn(-c2cccc(Cl)c2F)nn1- InChIKey
MWMTVCVBEKDLTP-UHFFFAOYSA-N- Molecular formula
- C9H5ClFN3O2
- Average molar mass
- 241.6 g/mol
- Monoisotopic mass
- 241.0054323
Names & identifiers
- Preferred name
- 1-(3-chloro-2-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid
- IUPAC
- 1-(3-chloro-2-fluorophenyl)triazole-4-carboxylic acid
- English name
- 1-(3-chloro-2-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid
- Molecular formula
- C9H5ClFN3O2
- Molecular weight
- 241.61
Names & synonyms
1-(3-chloro-2-fluorophenyl)-1H-1,2,3-triazole-4-carboxylic acid1039876-00-01-(3-chloro-2-fluorophenyl)triazole-4-carboxylic acidSCHEMBL14692448MWMTVCVBEKDLTP-UHFFFAOYSA-NPRB87600MFCD11192456AKOS009251094SY150841DB-146470EN300-126675F2157-1119
Show more names
1H-1,2,3-Triazole-4-carboxylic acid, 1-(3-chloro-2-fluorophenyl)-
Z3626256641-(3-chloro-2-fluorophenyl)-1H-1,2,3-triazole-4-carboxylicacid
Database identifiers
- CAS
1039876-00-0- PubChem CID
- 28969337
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 68 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 281
Physicochemical properties
- Boiling point
- 471.6 · 471.6±55.0 °C(Predicted)
- Density
- 1.63 · 1.63±0.1 g/cm3(Predicted)
- pka
- 3.06 · 3.06±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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