Basic information
- Standard SMILES
Ic1cn[nH]c1- InChIKey
LLNQWPTUJJYTTE-UHFFFAOYSA-N- Molecular formula
- C3H3IN2
- Average molar mass
- 193.97 g/mol
- Monoisotopic mass
- 193.9340961
Overview
4-iodopyrazole is a member of pyrazoles and an organoiodine compound.
Names & identifiers
- Preferred name
- 4-Iodopyrazole
- IUPAC
- 4-iodo-1H-pyrazole
- English name
- 4-Iodopyrazole
- Molecular formula
- C3H3IN2
- Molecular weight
- 193.97
Names & synonyms
4-Iodopyrazole4-Iodo-1H-pyrazole3469-69-0F33UJD465QCHEBI:45260DTXSID30188244RefChem:524266DTXCID60110735222-434-11H-Pyrazole, 4-iodo-MFCD000052444-iodo-pyrazole
Show more names
4 - iodine pyrazole4-iodopyrazol4-Lodophrazole4-LODO PYRAZOLE4-iodopyrazole 4-4-Iodopyrazole>4-IODOPYRAZOLE 99%4-Iodopyrazole ,98%
4-iodo pyrazolePyrazole, 4-iodo4-iodo-1H-pyrazol4-Iodopyrazole, 99%CHEMBL1235546AKOS005168313AC-4433SB12748
Database identifiers
- CAS
3469-69-0- PubChem CID
- 77022
- DTXSID
DTXSID30188244- ChEMBL
CHEMBL1235546- ChEBI
CHEBI:45260- UNII
- F33UJD465Q
- EC Number
- 222-434-1
- Nikkaji
- J216.139G
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 28.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 48.1
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
LogP1.7
Melting Point108-110 °C
Physicochemical properties
- Melting point
- 108 · 108-110 °C (lit.)
- Boiling point
- 291.9 · 291.9±13.0 °C(Predicted)
- Density
- 2.335 · 2.335±0.06 g/cm3(Predicted)
- RTECS
- 7145000 · UQ7145000
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 12.99 · 12.99±0.50(Predicted)
- form
- Crystalline Powder
- color
- White to off-white
- Water Solubility
- Soluble in water.
- Sensitive
- Light Sensitive
- InChI
- InChI=1S/C3H3IN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)
- InChIKey
- LLNQWPTUJJYTTE-UHFFFAOYSA-N
- SMILES
- N1C=C(I)C=N1
- CAS DataBase Reference
- 3469 · 3469-69-0(CAS DataBase Reference)
- FDA UNII
- 33 UJD465Q · F33UJD465Q
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-36/37/38
- Safety Statements
- 26 · 26
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29331990 · 29331990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (91.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (91.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29331990
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4-Iodopyrazole is used in the synthesis of (pyrazolyl)oxobenzocycloheptapyridinyl acetamides that act as inhibitors of c-Met.
Uses4-Iodopyrazole was used in an indium-mediated synthesis of heterobiaryls.
General Description4-Iodopyrazole is a valuable intermediate for the synthesis of biologically active compounds. It undergoes iodination in the presence of iodine and ammonium hydroxide to yield 3,4-di-iodo- and 3,4,5-tri-iodo-pyrazole.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 4-iodopyrazole is a member of pyrazoles and an organoiodine compound.
Related reactions
193 records
Linked notes
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