2-Aminooxazole

HCID 558521CAS 4570-45-0

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1ncco1
InChIKey: ACTKAGSPIFDCMF-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: 2-Aminooxazole
IUPAC: 1,3-oxazol-2-amine
English name: Oxazole-2-amine
Molecular formula: C3H4N2O
Molecular weight: 84.08

Names & synonyms

2-AminooxazoleRefChem:4153934570-45-0oxazol-2-amine1,3-Oxazol-2-amine2-Amino-oxazoleOxazole-2-amine2-OXAZOLAMINE2-Amino-1,3-oxazoleOxazol-2-ylamineMFCD073644851,3-oxazole-2-ylamine

Show more names

2-AMINOXAZOLEOXAZOLE-2-YLAMINE2-Aminooxazole,97%2-Aminooxazole >

imino oxazoleoxazolyl amine2-amino oxazoleoxazole 2-amine1,3-oxazole-2-amine2-Aminooxazole, 97%1,3-oxazol-2-ylamine1,3-Oxazol-2-amine #

Database identifiers

CAS: 4570-45-0
PubChem CID: 558521
DTXSID: DTXSID00339766
EC Number: 610-269-1
Nikkaji: J1.584.007B

Properties

Computed structural properties

XLogP: -0.2
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

Experimental & physicochemical properties

LogP-0.18

Physicochemical properties

Melting point: 93 · 93-95℃
Boiling point: 186.7 · 186.7±23.0 °C(Predicted)
Density: 1.241 · 1.241±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
solubility: DMSO (Soluble), Ethyl Acetate (Slightly)
form: Solid
pka: 5.45 · 5.45±0.10(Predicted)
color: Off-White to Pale Yellow
λmax: 219 nm · 219nm(MeOH)(lit.)
InChI: InChI=1S/C3H4N2O/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)
InChIKey: ACTKAGSPIFDCMF-UHFFFAOYSA-N
SMILES: O1C=CN=C1N
CAS DataBase Reference: 4570 · 4570-45-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi
Risk Statements: 34 · 34-36/37/38
Safety Statements: 26 · 26-36/37/39-45-24/25
RIDADR: 2735 · 2735
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29349990 · 29349990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 45 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.