CAS 131825-41-7 3,5-Dimethylisoxazole-4-isocyanate (HCID 2736266)

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Basic information

CAS: 131825-41-7
Standard SMILES: Cc1noc(C)c1N=C=O
InChIKey: JJQYAGYVYNMYGE-UHFFFAOYSA-N
Molecular formula: C6H6N2O2
Average molar mass: 138.12 g/mol
Monoisotopic mass: 138.04292743

Names & identifiers

Preferred name: 3,5-Dimethylisoxazole-4-isocyanate
IUPAC: 4-isocyanato-3,5-dimethyl-1,2-oxazole
English name: 3,5-Dimethylisoxazol-4-yl isocyanate
Molecular formula: C6H6N2O2
Molecular weight: 138.12

Names & synonyms

3,5-Dimethylisoxazole-4-isocyanateRefChem:487039641-351-5131825-41-73,5-Dimethylisoxazol-4-yl isocyanate4-isocyanato-3,5-dimethyl-1,2-oxazole4-isocyanato-3,5-dimethylisoxazole3,5-Dimethylisoxazol-4-ylisocyanateMFCD001199103,5-dimethylisoxazole-4-yl isocyanateIsoxazole, 4-isocyanato-3,5-dimethyl-4-isocyanato-3,5-dimethyl-isoxazole

Show more names

BUTTPARK 154\15-634-Isocyanoto-3,5-dimethyl-isoxazole3,5-Dimethylisoxazole-4-ylisocyanate3,5-Dimethylisoxazole-4-isocyanate 97%3,5-Dimethylisoxazole-4-ylisocyanate97%

Isoxazole,4-isocyanato-3,5-dimethyl-3,5-Dimethyl-4-isocyanatoisoxazole3,5-dimethyl isoxazol-4-yl isocyanate3,5-Dimethyl-4-isocyanato-1,2-oxazoleSCHEMBL635055DTXSID603712433,5-dimethylisoxazol-4-isocyanate4-isocyanato3,5-dimethyl-isoxazole

Database identifiers

CAS: 131825-41-7
PubChem CID: 2736266
DTXSID: DTXSID60371243
EC Number: 641-351-5

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 55.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 165

Physicochemical properties

Boiling point: 96 · 96-98°C 15mm
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-EUH204
Precautionary statements: 260 · P260-P280-P312
Hazard Codes: Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 2206 · 2206
Hazard Note: Irritant
HS Code: 2929100090 · 2929100090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.