5-Aminoisoxazole

HCID 84591

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Basic information

CAS: 14678-05-8
Standard SMILES: Nc1ccno1
InChIKey: IAXWZYXUKABJAN-UHFFFAOYSA-N
Molecular formula: C3H4N2O
Average molar mass: 84.08 g/mol
Monoisotopic mass: 84.03236275

Overview

structure in first source

Names & identifiers

Preferred name: 5-Aminoisoxazole
IUPAC: 1,2-oxazol-5-amine
English name: isoxazol-5-amine
Molecular formula: C3H4N2O
Molecular weight: 84.08

Names & synonyms

5-AminoisoxazoleRefChem:536491Isoxazol-5-amine14678-05-85-IsoxazolamineISOXAZOL-5-YLAMINE1,2-oxazol-5-amineMFCD00128192isoxazole-5-amineIAXWZYXUKABJAN-UHFFFAOYSA-AB9529AKOS009458758

Show more names

5-AminoisoxazoL5-Isoxazolamine(9CI)5-Amino-1,2-oxazole, Isoxazol-5-amine

MB00706SY025478EN300-99839Q63408794EINECS 238-720-4isoxazole-5-ylamineAM20080357SCHEMBL573723

Database identifiers

CAS: 14678-05-8
PubChem CID: 84591
DTXSID: DTXSID2074532
EC Number: 238-720-4
Nikkaji: J47.919E

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 52.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 48.1

Physicochemical properties

Melting point: 75 · 75-77 °C
Boiling point: 234.7 · 234.7±13.0 °C(Predicted)
Density: 1.241 · 1.241±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
form: solid
pka: -1.23 · -1.23±0.50(Predicted)
color: White to cream
InChI: InChI=1S/C3H4N2O/c4-3-1-2-5-6-3/h1-2H,4H2
InChIKey: IAXWZYXUKABJAN-UHFFFAOYSA-N
SMILES: O1C(N)=CC=N1
EPA Substance Registry System: 5 · 5-Isoxazolamine (14678-05-8)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280
HazardClass: IRRITANT
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.