Research chemical
1-(1,5-Dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
CAS Number: 1005612-96-3
Product details
Identity & specification
- Molecular formula
- C9H9F3N2O2
- Molecular weight
- 234.18 g/mol
- Product type
- Research-use catalog compound
- Documentation
- COA / SDS available by request
For laboratory research and professional procurement workflows.
Technical identifiers
Show PubChem, InChIKey, IUPAC, and SMILES
PubChem CID
17024719
Exact Mass
234.06161
InChIKey
MMOYOWMITIFWRI-UHFFFAOYSA-N
IUPAC Name
1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
SMILES String
O=C(C1=C(C)N(C)N=C1)CC(C(F)(F)F)=O
Physical Properties
No physical property values available.
Show more physical data
XLogP
1.3
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Computed Structure Descriptors
Show calculated structure fields
Heavy atom count
16
H-bond acceptors
4
H-bond donors
0
Rotatable bonds
3
Ring count
1
Aromatic rings
1
Topological polar surface area
51.96 Ų
Computed LogP
1.43
Fragment-like structure rule
Yes
Lead-like structure rule
Yes
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
Catalog Facts
Structural features
1-(1 (CAS 1005612-96-3) is listed for N-heterocycle ligand sourcing for coordination chemistry research.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Typical research procurement context: heteroaryl ligand or chelator screening with supplier documentation review, with buyer review before selection.
Documentation needs
Preliminary handling notes only; confirm supplier SDS before handling. Review storage, transport, and documentation requirements internally before order acceptance.
Applications & Classification
Safety & Handling
Handling & Storage
- Keep container tightly closed and dry.
- Store in a well-ventilated place.
PPE
First Aid
- Do not give anything to an unconscious person.
- Rinse mouth with water.
Stability / Reactivity
- Reactivity and stability.
Disposal
- Waste product and non-recyclable solutions should be handed over to a licensed company for disposal.
- Contact a professional institution with a waste disposal license to handle this substance.
Show additional safety reference fields
Fire Fighting
- If necessary, wear a self-contained breathing apparatus for firefighting.
Accidental Release
- Do not generate dust when collecting and disposing.
- Sweep and shovel up.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Preliminary Safety Reference
For supplier-issued SDS or COA, submit a documentation request.
Safety Reference / SDS RequestProcurement questions
What are the key identifiers for 1-(1,5-Dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione (CAS 1005612-96-3)?
1-(1,5-Dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione is identified by CAS 1005612-96-3, with molecular formula C9H9F3N2O2, molecular weight 234.18, InChIKey MMOYOWMITIFWRI-UHFFFAOYSA-N.
Can I request a COA for CAS 1005612-96-3?
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Can I request supplier SDS for 1-(1,5-Dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione?
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Is CAS 1005612-96-3 available for quotation?
Availability, pack size, lead time, and pricing are confirmed through RFQ.
Can MolGraph support bulk sourcing or custom synthesis review?
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.