Basic information
- CAS
91397-03-4- Standard SMILES
Cc1c(N=C=S)c(=O)n(-c2ccccc2)n1C- InChIKey
GJYUDKCCGFCEBA-UHFFFAOYSA-N- Molecular formula
- C12H11N3OS
- Average molar mass
- 245.3 g/mol
- Monoisotopic mass
- 245.06228316
Names & identifiers
- Preferred name
- 4-Isothiocyanato-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
- IUPAC
- 4-isothiocyanato-1,5-dimethyl-2-phenylpyrazol-3-one
- English name
- 4-Isothiocyanato-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one
- Molecular formula
- C12H11N3OS
- Molecular weight
- 0
Names & synonyms
91397-03-4DTXSID103471704-Isothiocyanato-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-oneRefChem:293679DTXCID402982424-Isothiocyanato-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one4-isothiocyanato-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one4-isothiocyanato-1,5-dimethyl-2-phenylpyrazol-3-oneOprea1_044020SCHEMBL3079183GJYUDKCCGFCEBA-UHFFFAOYSA-NHMS1782F17
Show more names
4-isothiocyanato-2,3-dimethyl-1-phenyl-1,2-dihydropyrazol-5-one
RDA39703AKOS000115254EN300-01233G36846SR-01000037799SR-01000037799-12,3-Dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl isothiocyanate4-Isothiocyanato-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one #
Database identifiers
- CAS
91397-03-4- PubChem CID
- 618584
- DTXSID
DTXSID10347170
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 68 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 406
Physicochemical properties
- 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
Suppliers7 total
北京奥龙飞科技有限公司—
Ryan Scientific, Inc.[email protected]
圣克鲁斯生物技术（上海）有限公司021-60936350 · [email protected]
爱必信（上海）生物科技有限公司021-38015121-8802 · [email protected]
ENAMINE-CHI[email protected]
UKRORGSYN-BB[email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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