4-Benzyloxyphenylacetonitrile

HCID 522804CAS 838-96-0

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Basic information

Standard SMILES: N#CCc1ccc(OCc2ccccc2)cc1
InChIKey: QKEYZRVDFZDOEP-UHFFFAOYSA-N
Molecular formula: C15H13NO
Average molar mass: 223.27 g/mol
Monoisotopic mass: 223.09971404

Names & identifiers

Preferred name: 4-Benzyloxyphenylacetonitrile
IUPAC: 2-(4-phenylmethoxyphenyl)acetonitrile
English name: 4-Benzyloxyphenylacetonitrile
Molecular formula: C15H13NO
Molecular weight: 223.27

Names & synonyms

4-Benzyloxyphenylacetonitrile838-96-0DTXSID50335071RefChem:518546DTXCID00286160617-499-12-(4-(benzyloxy)phenyl)acetonitrile4-benzyloxybenzyl cyanide2-(4-phenylmethoxyphenyl)acetonitrile2-[4-(benzyloxy)phenyl]acetonitrileMFCD00016400[4-(benzyloxy)phenyl]acetonitrile

Show more names

Para Benzyloxy Phenyl Acetonitrile4-BENZYLOXYPHENYLACETONITRILE, 98+%Benzeneacetonitrile, 4-(phenylmethoxy)-4-(benzenemethoxy)benzenebenzoethylnitrile

4-(Phenylmethoxy)benzeneacetonitrile2-[4-(phenylmethoxy)phenyl]ethanenitrile(4-benzyloxyphenyl)acetonitrile2-(4-benzyloxyphenyl)acetonitrile3,17 Androstonedionep-benzyloxyphenyl acetonitrile4-benzyloxyphenyl-acetonitrileSCHEMBL2277105

Database identifiers

CAS: 838-96-0
PubChem CID: 522804
DTXSID: DTXSID50335071
EC Number: 617-499-1
Nikkaji: J907.748K

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 33 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 253

Physicochemical properties

Melting point: 65 °C · 65 °C
Boiling point: 170 · 170-173°C 0,1mm
Flash point: 170 · 170-173°C/0.1mm
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Powder
color: Cream
λmax: 284 nm · 284nm(EtOH aq.)(lit.)
BRN: 2377584 · 2377584
CAS DataBase Reference: 838 · 838-96-0(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H302-H312
Precautionary statements: 280 h-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501 · P280h-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,Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39-36-36/37
RIDADR: 3439 · 3439
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (13.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (13.3%)

Safety data

ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39-36-36/37
hazard_class: 6.1
packing_group: III
Hazard statements: H302+H312+H332-H315-H319-H302-H312
Precautionary statements: P280h-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P501

Chemistry & industry

Applications

Uses4-Benzyloxyphenylacetonitrile is an intermediate in the preparation of Desmethylvenlafaxine, an antidepressant and also in the preparation of RAGE antagonist for the treatment of Alzheimer''s disease.