4-Morpholinobenzonitrile

HCID 394808

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Basic information

CAS: 10282-31-2
Standard SMILES: N#Cc1ccc(N2CCOCC2)cc1
InChIKey: ZSCUWVQXQDCSRV-UHFFFAOYSA-N
Molecular formula: C11H12N2O
Average molar mass: 188.23 g/mol
Monoisotopic mass: 188.094963

Overview

4-Morpholinobenzonitrile is a member of morpholines.

Names & identifiers

Preferred name: 4-Morpholinobenzonitrile
IUPAC: 4-morpholin-4-ylbenzonitrile
English name: 4-(4-Cyanophenyl)morpholine
Molecular formula: C11H12N2O
Molecular weight: 188.23

Names & synonyms

4-Morpholinobenzonitrile10282-31-24-(4-Cyanophenyl)morpholineDTXSID10327876RefChem:525790DTXCID80278987680-190-54-(morpholin-4-yl)benzonitrile4-morpholin-4-ylbenzonitrile4-(4-Morpholinyl)benzonitrileMFCD00100115Benzonitrile, 4-(4-morpholinyl)-

Show more names

Compound Fr12616BUTTPARK 92\50-69N-(4-oxanyl)-4-oxanamineN-(4-Cyanophenyl)Morpholine4-(4-cyanobenzene)morpholine(Morpholin-4-yl)benzonitrile4-MORPHOLIN-4-YL-BENZONITRILE(Morpholin-4-yl)benzonitrile97%

Benzonitrile,4-(4-morpholinyl)-Maybridge3_004519NSC698610SCHEMBL39646HMS1443N09NCI60_035307EN300-373354-morpholin-4-ylbenzenecarbonitrile

Database identifiers

CAS: 10282-31-2
PubChem CID: 394808
DTXSID: DTXSID10327876
ChEMBL: CHEMBL1988902
ChEBI: CHEBI:194885
EC Number: 680-190-5
Nikkaji: J829.910B

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 36.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 219

Physicochemical properties

Melting point: 85 °C · 85 °C
Boiling point: 371.7 · 371.7±37.0 °C(Predicted)
Density: 1.17 · 1.17±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 1.69 · 1.69±0.40(Predicted)
form: Crystalline Solid
color: Off-white to pale brown
Water Solubility: Soluble in water.
InChI: InChI=1S/C11H12N2O/c12-9-10-1-3-11(4-2-10)13-5-7-14-8-6-13/h1-4H,5-8H2
InChIKey: ZSCUWVQXQDCSRV-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(N2CCOCC2)C=C1
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H302-H312-H315-H319-H332-H335
Precautionary statements: 304 · P304+P340-P305+P351+P338-P501a-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P403+P233-P405-P501
RIDADR: 3439 · 3439
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2934999090 · 2934999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

ridadr: 3439
hs_code: 2934999090
Signal word: Danger
Symbol(GHS): GHS06,GHS07
hazard_class: 6.1
packing_group: III
Hazard statements: H301+H311+H331-H302-H312-H315-H319-H332-H335
Precautionary statements: P304+P340-P305+P351+P338-P501a-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P403+P233-P405-P501