Basic information
- CAS
58905-19-4- Standard SMILES
O=C(Cn1cncn1)c1ccc(Cl)cc1- InChIKey
ZDGXDQYBMSMZLC-UHFFFAOYSA-N- Molecular formula
- C10H8ClN3O
- Average molar mass
- 221.64 g/mol
- Monoisotopic mass
- 221.03558956
Names & identifiers
- Preferred name
- 1-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-one
- IUPAC
- 1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanone
- English name
- 1-(4-Chlorophenyl)-2-(1H-1,2,4-triazole-1-yl)-ethanone
- Molecular formula
- C10H8ClN3O
- Molecular weight
- 221.64
Names & synonyms
58905-19-41-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethan-1-oneDTXSID80352014RefChem:225000DTXCID203030801-(4-Chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)-ethanone1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanoneMFCD006617361-(4-chlorophenyl)-2-(1H-1,2,4-triazol-1-yl)-1-ethanone1-(4-CHLOROPHENYL)-2-(1H-1,2,4-TRIAZOLE-1-YL)-ETHANONEBionet2_001558
Show more names
Triazole ImpurityST025306EU-0033550ZINC00114273BAS 00654784Triazole Impurity 41-(4-Chloro-phenyl)-2-[1,2,4]triazol-1-yl-ethanone
4-chlorophenyl 1,2,4-triazol-1-yl-methyl ketoneMLS001195316SCHEMBL7293623CHEMBL2063490ZDGXDQYBMSMZLC-UHFFFAOYSA-NHMS1368I02HMS2853P09ALBB-006149
Database identifiers
- CAS
58905-19-4
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 47.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 229
Experimental & physicochemical properties
Solubility29.7 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- HazardClass
- IRRITANT
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety data
- hs_code
- 2933998090
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers5 total
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
吉林中科研伸科技有限公司18143011203 · [email protected]
北京建强伟业科技有限公司（FUSION弗珍试剂品牌）0531-88924771 15614660963 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
19 records
Compound notes
Loading…