4-Morpholinecarbonitrile

HCID 73738

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Basic information

CAS: 1530-89-8
Standard SMILES: N#CN1CCOCC1
InChIKey: BOQOXLAQTDFJKU-UHFFFAOYSA-N
Molecular formula: C5H8N2O
Average molar mass: 112.13 g/mol
Monoisotopic mass: 112.06366288

Overview

formed from morpholine incubated in whole human saliva; structure

Names & identifiers

Preferred name: 4-Morpholinecarbonitrile
IUPAC: morpholine-4-carbonitrile
English name: 4-MORPHOLINECARBONITRILE
Molecular formula: C5H8N2O
Molecular weight: 112.13

Names & synonyms

4-Morpholinecarbonitrile1530-89-84-Cyanomorpholine4-MorpholinocarbonitrileJ46WIZ61MZNSC-44243DTXSID501651931-cyanomorpholine1-morpholinocarbonitrileRefChem:525760DTXCID2087684216-235-9

Show more names

NSC44243NSC 44243N-CYANMORPHOLINEMORPHOLINO-N-CARBONITRILE4-MORPHOLINECARBONITRILE 97%

Morpholine-4-carbonitrileN-CyanomorpholineCyanomorpholineUNII-J46WIZ61MZMFCD00006164N-MORPHOLINONITRILE4-Morpholinecarbonitrile, 99%AKOS005172337

Database identifiers

CAS: 1530-89-8
PubChem CID: 73738
DTXSID: DTXSID50165193
UNII: J46WIZ61MZ
EC Number: 216-235-9
Nikkaji: J150.001E

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 36.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 109

Physicochemical properties

Boiling point: 71 · 71-73 °C/0.6 mmHg (lit.)
Density: 1.109 g/mL · 1.109 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.473(lit.)
Flash point: 220 °F · 220 °F
storage temp.: 2 · 2-8°C, protect from light
solubility: soluble in Chloroform, Methanol
form: Oil
pka: -6.85 · -6.85±0.20(Predicted)
color: Clear Colorless
InChI: InChI=1S/C5H8N2O/c6-5-7-1-3-8-4-2-7/h1-4H2
InChIKey: BOQOXLAQTDFJKU-UHFFFAOYSA-N
SMILES: N1(C#N)CCOCC1
CAS DataBase Reference: 1530 · 1530-89-8
FDA UNII: 46 WIZ61MZ · J46WIZ61MZ
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335
Precautionary statements: 261 · P261-P271-P304+P340+P312-P403+P233-P405-P501
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HazardClass: IRRITANT
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 3 · STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.