4-iodo-1H-imidazole

HCID 606522
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Basic information

CAS
71759-89-2
Standard SMILES
Ic1cnc[nH]1
InChIKey
BHCMXJKPZOPRNN-UHFFFAOYSA-N
Molecular formula
C3H3IN2
Average molar mass
193.97 g/mol
Monoisotopic mass
193.9341

Names & identifiers

Preferred name
4-iodo-1H-imidazole
IUPAC
5-iodo-1H-imidazole
English name
4-Iodoimidazole
Molecular formula
C3H3IN2
Molecular weight
193.97

Names & synonyms

4-Iodo-1H-imidazoleRefChem:524157676-945-3948-307-74-Iodoimidazole71759-89-25-iodo-1H-imidazole4(5)-IodoimidazoleMFCD01632213CHEMBL54135224(5)-Iodo-1(H)-imidazole5-iodoimidazole
Show more names
AKOS 913474-Iodimidazole4-lodoimidazole4(5)-IodoimidazoL4-Iodoimidazole, 90%4-Iodoimidazole(IIMD)
1H-Imidazole, 4-iodo-4-Iodo-1(H)-imidazole4-iodo-3H-imidazole4-iodo-imidazole4-Iodo-1H-imidazole #4-Iodoimidazole, AldrichCPRSCHEMBL111849SCHEMBL834961

Database identifiers

CAS
71759-89-2
PubChem CID
606522
DTXSID
DTXSID80345704
ChEMBL
CHEMBL5413522
EC Number
676-945-3、948-307-7
Nikkaji
J1.263.464A

Properties

Computed structural properties

XLogP
0.5
Topological polar surface area
28.7 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
1
Rotatable bonds
0
Heavy atoms
6

Physicochemical properties

Melting point
137 · 137-138°C
Boiling point
348.5 · 348.5±15.0 °C(Predicted)
Density
2.335 · 2.335±0.06 g/cm3(Predicted)
storage temp.
-20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
solubility
Methanol (Slightly)
pka
11.46 · 11.46±0.10(Predicted)

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (85.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and Categories · 2 items

Acute Tox. 4 (85.1%)；Skin Irrit. 2 (97.9%)；Eye Irrit. 2A (97.9%)；STOT SE 3 (95.7%)

Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

hs_code
2933299090
risk_code
36/37/38-41
Signal word
Danger
Symbol(GHS)
GHS05,GHS07
hazard_code
Xi
hazard_note
Irritant

Chemistry & industry

Applications

Usessuzuki reaction

UsesImidazole rings are found in numberous natural compounds such as enzymes, nucleic acid, and alkaloids that play a role in biological processes.

Upstream & downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

Related reactions

6 records
New reaction record

Compound notes

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