4-((Morpholin-4-yl)methyl)benzonitrile

HCID 216864

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Basic information

CAS: 37812-51-4
Standard SMILES: N#Cc1ccc(CN2CCOCC2)cc1
InChIKey: BCZLYNFDOJXWGN-UHFFFAOYSA-N
Molecular formula: C12H14N2O
Average molar mass: 202.25 g/mol
Monoisotopic mass: 202.11061307

Names & identifiers

Preferred name: 4-((Morpholin-4-yl)methyl)benzonitrile
IUPAC: 4-(morpholin-4-ylmethyl)benzonitrile
English name: 4-(MORPHOLINOMETHYL)BENZONITRILE
Molecular formula: C12H14N2O
Molecular weight: 202.25

Names & synonyms

4-(morpholinomethyl)benzonitrile4-[(morpholin-4-yl)methyl]benzonitrile4-((Morpholin-4-yl)methyl)benzonitrileRefChem:509860998-605-637812-51-44-(morpholin-4-ylmethyl)benzonitrileMFCD00454271USAF A-37304-(4-morpholinylmethyl)benzonitrilep-Tolunitrile, alpha-(4-morpholinyl)-4-Morpholin-4-ylmethylbenzonitrile

Show more names

BUTTPARK 98\57-964-(Morpholinomethyl)alpha-(4-morpholinyl)-p-tolunitril4-(4-Morpholinomethyl)benzonitrile4-(4-morpholinylmethyl)-benzonitril

benzonitrile, 4-(4-morpholinylmethyl)-, hydrochloride4-(morpholin-4-ylmethyl)benzenecarbonitrileBRN 1114259alpha-(4-Morpholinyl)-p-tolunitrileBenzonitrile, 4-(4-morpholinylmethyl)-N-(4-Cyanobenzyl)morpholineOprea1_422363Oprea1_430604

Database identifiers

CAS: 37812-51-4
PubChem CID: 216864
DTXSID: DTXSID30191253
ChEMBL: CHEMBL3455571
EC Number: 998-605-6
Nikkaji: J48.084C

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 36.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 231

Physicochemical properties

Melting point: 84 · 84-89°C
Boiling point: 332.4 · 332.4±32.0 °C(Predicted)
Density: 1.14 · 1.14±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 5.94 · 5.94±0.10(Predicted)
form: Crystalline Powder
color: White to light yellow
InChI: 1S/C12H14N2O/c13-9-11-1-3-12(4-2-11)10-14-5-7-15-8-6-14/h1-4H,5-8,10H2
InChIKey: BCZLYNFDOJXWGN-UHFFFAOYSA-N
SMILES: N#CC(C=C1)=CC=C1CN2CCOCC2
CAS DataBase Reference: 37812 · 37812-51-4
EWG's Food Scores: 1 · 1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 301 · H301-H314-H318
Precautionary statements: 261 · P261-P280-P301+P310-P305+P351+P338-P310
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 29349990 · 29349990
Storage Class: 11 · 11 - Combustible Solids

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.