4-Iodo-5-methylisoxazole

HCID 2795461

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 7064-38-2
Standard SMILES: Cc1oncc1I
InChIKey: NFLDXKDDDKVRSN-UHFFFAOYSA-N
Molecular formula: C4H4INO
Average molar mass: 208.99 g/mol
Monoisotopic mass: 208.93376175

Names & identifiers

Preferred name: 4-Iodo-5-methylisoxazole
IUPAC: 4-iodo-5-methyl-1,2-oxazole
English name: 4-IODO-5-METHYL-ISOXAZOLE
Molecular formula: C4H4INO
Molecular weight: 208.99

Names & synonyms

4-Iodo-5-methylisoxazole7064-38-24-iodo-5-methyl-1,2-oxazoleDTXSID00383683RefChem:524218DTXCID10334707839-730-74-Iodo-5-methyl-isoxazoleMFCD06411541Isoxazole, 4-iodo-5-methyl-SCHEMBL3161204-Iodo-5-methylisoxazole97%

Show more names

NFLDXKDDDKVRSN-UHFFFAOYSA-NSBB054429AKOS016001380PS-37234-iodo-5-methyl-isoxazole, AldrichCPRSY038698DB-026239CS-0085327

Database identifiers

CAS: 7064-38-2
PubChem CID: 2795461
DTXSID: DTXSID00383683
EC Number: 839-730-7

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 26 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 68.7

Physicochemical properties

Melting point: 27 °C · 27 °C
Boiling point: 228 · 228.0±20.0 °C(Predicted)
Density: 2.013 · 2.013±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: -3.43 · -3.43±0.50(Predicted)
form: crystals
color: Brown
InChI: 1S/C4H4INO/c1-3-4(5)2-6-7-3/h2H,1H3
InChIKey: NFLDXKDDDKVRSN-UHFFFAOYSA-N
SMILES: Cc1oncc1I
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P302+P352-P304+P340-P305+P351+P338-P332+P313-P337+P313
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 23 · 23-26-36/37/39
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HS Code: 2934999090 · 2934999090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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 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 CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
hs_code: 2934999090
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 23-26-36/37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Hazard Classifications: Acute Tox. 4 Oral
Precautionary statements: P264-P302+P352-P304+P340-P305+P351+P338-P332+P313-P337+P313