4-nitrosomorpholine-3-carboxylic Acid

HCID 11615217CAS 550346-46-8

Substructure search Find similar structures

Basic information

Standard SMILES: O=NN1CCOCC1C(=O)O
InChIKey: LRGULUNPYYHYMY-UHFFFAOYSA-N
Molecular formula: C5H8N2O4
Average molar mass: 160.13 g/mol

Names & identifiers

Preferred name: 4-nitrosomorpholine-3-carboxylic Acid
IUPAC: 4-nitrosomorpholine-3-carboxylic acid
English name: 3-Morpholinecarboxylicacid,4-nitroso-(9CI)
Molecular formula: C5H8N2O4
Molecular weight: 160.13

Names & synonyms

4-nitrosomorpholine-3-carboxylic Acid550346-46-83-Morpholinecarboxylicacid,4-nitroso-(9CI)SCHEMBL3552646LRGULUNPYYHYMY-UHFFFAOYSA-N4-Nitroso-3-morpholinecarboxylic acidAKOS006291108DB-1387363-Morpholinecarboxylic acid, 4-nitroso-

Database identifiers

CAS: 550346-46-8
PubChem CID: 11615217
EC Number: 184-277-4
Nikkaji: J2.325.773D

Properties

Computed structural properties

XLogP: -0.6
Topological polar surface area: 79.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 172

Physicochemical properties

Boiling point: 396.6 · 396.6±37.0 °C(Predicted)
Density: 1.62 · 1.62±0.1 g/cm3(Predicted)
pka: 2.73 · 2.73±0.20(Predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.