Basic information
- CAS
51660-65-2- Standard SMILES
Cc1nn(C)c(C)c1I- InChIKey
RUOGLHMRBURIEQ-UHFFFAOYSA-N- Molecular formula
- C6H9IN2
- Average molar mass
- 236.05 g/mol
- Monoisotopic mass
- 235.98105
Names & identifiers
- Preferred name
- 4-Iodo-1,3,5-trimethyl-1H-pyrazole
- IUPAC
- 4-iodo-1,3,5-trimethylpyrazole
- English name
- 4-Iodo-1,3,5-trimethyl-1H-pyrazole
- Molecular formula
- C6H9IN2
- Molecular weight
- 236.05
Names & synonyms
4-Iodo-1,3,5-trimethyl-1H-pyrazole51660-65-2DTXSID60346956RefChem:99430DTXCID20298028805-529-8RUOGLHMRBURIEQ-UHFFFAOYSA-N4-iodo-1,3,5-trimethylpyrazoleMFCD006263201H-Pyrazole, 4-iodo-1,3,5-trimethyl-SCHEMBL45114694-iodo-1,3,5-trimethyl-pyrazole
Show more names
AKOS PAO-1279BUTTPARK 154\11-071,3,5-Trimethyl-4-iodo-1H-pyrazole1,3,5-Trimethyl-4-iodo-1H-pyrazole
ALBB-026404SBB051462AKOS000623532AS-2040FI34177SY527000CS-0308745G78224
Database identifiers
- CAS
51660-65-2- PubChem CID
- 616702
- DTXSID
DTXSID60346956- EC Number
- 805-529-8
- Nikkaji
- J2.224.928B
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 17.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 107
Physicochemical properties
- Melting point
- 72 °C · 72 °C
- Boiling point
- 246.9 · 246.9±35.0 °C(Predicted)
- Density
- 1.8 · 1.80±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 1.4 · 1.40±0.10(Predicted)
- Appearance
- Off-white to light brown Solid
- InChI
- 1S/C6H9IN2/c1-4-6(7)5(2)9(3)8-4/h1-3H3
- InChIKey
- RUOGLHMRBURIEQ-UHFFFAOYSA-N
- SMILES
- Ic1c([n](nc1C)C)C
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264; P270; P301+P312; P330; P501
- Hazard Codes
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- hs_code
- 2933199090
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264; P270; P301+P312; P330; P501
Chemistry & industry
Suppliers22 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
南京翔睿科技有限公司021-021-00000000 15715199582 · [email protected]
上海炎泽化工有限公司15345144255 19975051755 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
南京代盟化工有限公司02566880956 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
上海敏寒医药科技有限公司17612188245 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
上海马氏化学科技有限公司19916721580 · [email protected]
上海安米克化学品有限公司微信 18019252918 18019252918 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
山东宜仁药业有限公司531-87922518 15628888630 · [email protected]
上海药禾平生物医药科技有限公司57540919 13120888836 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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