4-Iodo-3,5-dimethyl-1,2-oxazole

HCID 613883

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Basic information

CAS: 10557-85-4
Standard SMILES: Cc1noc(C)c1I
InChIKey: NMNOXVWRJISEFE-UHFFFAOYSA-N
Molecular formula: C5H6INO
Average molar mass: 223.01 g/mol
Monoisotopic mass: 222.94941181

Names & identifiers

Preferred name: 4-Iodo-3,5-dimethyl-1,2-oxazole
IUPAC: 4-iodo-3,5-dimethyl-1,2-oxazole
English name: 4-Iodo-3,5-dimethylisoxazole
Molecular formula: C5H6INO
Molecular weight: 223.01

Names & synonyms

4-iodo-3,5-dimethyl-1,2-oxazoleRefChem:524189675-469-33,5-Dimethyl-4-iodoisoxazole10557-85-44-Iodo-3,5-dimethylisoxazoleIsoxazole, 4-iodo-3,5-dimethyl-MFCD001737434-iodo-3,5-dimethyl-isoxazoleSCHEMBL1682435CHEMBL54127284-Iodo-3,5-dimethylisoxazole #

Show more names

BUTTPARK 97\06-603.5-dimethyl-4-iodoisorazole4-Iodo-3,5-dimethylisoxazole>3,5-DIMETHYL-4-IODOISOXAZOLE 97%3,5-diMethyl-4-iodoMethylisoxazole

4-Iodo-3,5-dimethylisoxazole, 97%BP-10650AE-848/05787011Z569874234-iodo 3,5 dimethylisooxazoleDTXSID90346666BDBM50622829SBB054430

Database identifiers

CAS: 10557-85-4
PubChem CID: 613883
DTXSID: DTXSID90346666
ChEMBL: CHEMBL5412728
EC Number: 675-469-3
Nikkaji: J47.271I

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 26 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 88.5

Physicochemical properties

Melting point: 51 °C · 51 °C
Boiling point: 239.2 · 239.2±35.0 °C(Predicted)
Density: 1.8763 · 1.8763 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
pka: -2.3 · -2.30±0.28(Predicted)
color: Light yellow to Yellow to Orange
Sensitive: Light Sensitive
InChI: InChI=1S/C5H6INO/c1-3-5(6)4(2)8-7-3/h1-2H3
InChIKey: NMNOXVWRJISEFE-UHFFFAOYSA-N
SMILES: O1C(C)=C(I)C(C)=N1
CAS DataBase Reference: 10557 · 10557-85-4(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06,GHS08,GHS09
Signal word: Warning
Hazard statements: 301 · H301-H315-H317-H319-H330-H335-H350-H372-H411
Precautionary statements: 201 · P201-P202-P264b-P270-P271-P272-P280-P284-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P405-P501c
Risk Statements: 41 · 41
Safety Statements: 24 · 24/25-39-26
HazardClass: LIGHT SENSITIVE
HS Code: 29349990 · 29349990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 29349990
risk_code: 41
Signal word: Warning
Symbol(GHS): GHS06,GHS08,GHS09
safety_code: 24/25-39-26
hazard_class: LIGHT SENSITIVE
Hazard statements: H301-H315-H317-H319-H330-H335-H350-H372-H411
Precautionary statements: P201-P202-P264b-P270-P271-P272-P280-P284-P302+P352-P304+P340-P305+P351+P338-P310-P330-P362+P364-P403+P233-P405-P501c