4-Benzyloxybenzonitrile

HCID 561371

Notes Reactions

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Basic information

CAS: 52805-36-4
Standard SMILES: N#Cc1ccc(OCc2ccccc2)cc1
InChIKey: UDAOJHAASAWVIQ-UHFFFAOYSA-N
Molecular formula: C14H11NO
Average molar mass: 209.24 g/mol

Names & identifiers

Preferred name: 4-Benzyloxybenzonitrile
IUPAC: 4-phenylmethoxybenzonitrile
English name: 4-Benzyloxybenzonitrile
Molecular formula: C14H11NO
Molecular weight: 209.24

Names & synonyms

4-Benzyloxybenzonitrile52805-36-4RefChem:518536641-142-94-(benzyloxy)benzonitrile4-phenylmethoxybenzonitrileMFCD000797014-Benzyloxy-benzonitrile4-(phenylmethoxy)benzenecarbonitrileBenzonitrile, 4-(phenylmethoxy)-4-Cyanophenylbenzyl ether431946-37-1

Show more names

4-Benzyloxybenzonitrile>4-phenylmethoxybenzonitrile

4-benzyloxy benzonitrileMaybridge1_005982Oprea1_8475564-cyanophenoxy phenyl methaneSCHEMBL403151CHEMBL2204754BDBM86781HMS558H20

Database identifiers

CAS: 52805-36-4
PubChem CID: 561371
ChEMBL: CHEMBL2204754
EC Number: 641-142-9
Nikkaji: J382.941C

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 33 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 241

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical structure

Physicochemical properties

Melting point: 94 °C · 94 °C
Boiling point: 173 · 173-175°C 0,1mm
Density: 1.14 · 1.14±0.1 g/cm3(Predicted)
Flash point: 173 · 173-175°C/0.1mm
storage temp.: Sealed in dry,Room Temperature
solubility: almost transparency in hot Methanol
form: powder to crystal
color: White to Almost white
BRN: 2372698 · 2372698
CAS DataBase Reference: 52805 · 52805-36-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H302+H312+H332-H315-H319
Precautionary statements: 280 f-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501 · P280f-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501
Hazard Codes: Xi
Risk Statements: 20 · 20/21/22-36/37/38-22
Safety Statements: 26 · 26-36/37/39-36
RIDADR: 3276 · 3276
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (16.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (83.3%)

Safety data

ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-36
hazard_class: 6.1
packing_group: III
Hazard statements: H302-H302+H312+H332-H315-H319
Precautionary statements: P280f-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501