1-(Difluoromethyl)-4-iodo-5-methyl-1H-pyrazole
Basic information
- CAS
1354705-44-4- Standard SMILES
Cc1c(I)cnn1C(F)F- InChIKey
PMHORGQIWZDIFV-UHFFFAOYSA-N- Molecular formula
- C5H5F2IN2
- Average molar mass
- 258.01 g/mol
- Monoisotopic mass
- 257.94655
Names & identifiers
- Preferred name
- 1-(Difluoromethyl)-4-iodo-5-methyl-1H-pyrazole
- IUPAC
- 1-(difluoromethyl)-4-iodo-5-methylpyrazole
- English name
- 1-(Difluoromethyl)-4-iodo-5-methyl-1H-pyrazole
- Molecular formula
- C5H5F2IN2
- Molecular weight
- 258.01
Names & synonyms
1-(Difluoromethyl)-4-iodo-5-methyl-1H-pyrazole1354705-44-41-(difluoromethyl)-4-iodo-5-methylpyrazoleMFCD213643991H-pyrazole, 1-(difluoromethyl)-4-iodo-5-methyl-1-(difluoromethyl)-4-iodo-5-methyl-pyrazoleSCHEMBL23647948DTXSID101247777ALBB-018631SBB074027STL415148AKOS015920882
Show more names
CS-0445246EN300-232761H32660F3133481-(Difluoromethyl)-4-iodo-5-methyl-1H-pyrazole, AldrichCPR
Database identifiers
- CAS
1354705-44-4- PubChem CID
- 60136655
- DTXSID
DTXSID101247777
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 17.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 122
Physicochemical properties
- Boiling point
- 216.8 · 216.8±40.0 °C(Predicted)
- Density
- 2.1 · 2.10±0.1 g/cm3(Predicted)
- pka
- -2.3 · -2.30±0.19(Predicted)
- form
- powder
- color
- Yellow
- InChI
- 1S/C5H5F2IN2/c1-3-4(8)2-9-10(3)5(6)7/h2,5H,1H3
- InChIKey
- PMHORGQIWZDIFV-UHFFFAOYSA-N
- SMILES
- Cc1c(I)cnn1C(F)F
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- WGK Germany
- 3 · WGK 3
- HS Code
- 2933199090 · 2933199090
- Storage Class
- 11 · 11 - Combustible Solids
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
- wgk
- WGK 3
- hs_code
- 2933199090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
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Compound notes
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