3-Ethoxy-4-methoxybenzonitrile

HCID 3934769

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 60758-86-3
Standard SMILES: CCOc1cc(C#N)ccc1OC
InChIKey: XTIINWPNAMHVDG-UHFFFAOYSA-N
Molecular formula: C10H11NO2
Average molar mass: 177.2 g/mol
Monoisotopic mass: 177.07897859

Names & identifiers

Preferred name: 3-Ethoxy-4-methoxybenzonitrile
IUPAC: 3-ethoxy-4-methoxybenzonitrile
English name: 3-Ethoxy-4-methoxy benzonitrile
Molecular formula: C10H11NO2
Molecular weight: 177.2

Names & synonyms

3-ethoxy-4-methoxybenzonitrile60758-86-3DTXSID80398073RefChem:93787DTXCID80348932808-110-83-ethoxy-4-methoxy-benzonitrileBenzonitrile, 3-ethoxy-4-methoxy-MFCD02256160SCHEMBL1964286CS-M33503-ethoxy-4-methoxybenzenecarbonitrile

Show more names

Apremilast Impurity 78Bempedoic Acid Impurity 52Apremilast Impurity APRRC-93-Ethoxy-4-methoxybenzonitril3-Ethoxy-4-methoxy bezonitrile3-Ethoxy-4-Methoxy benzontrile3-Ethoxy-4-methoxybenzonitrile >3-Ethoxy-4-methoxybenzonitrile Apremilast

AKOS000304576DS-7497SY056573E1109BCP09392XTIINWPNAMHFT-07457943-Ethoxy-4-Methoxy Benzonitrile

Database identifiers

CAS: 60758-86-3
PubChem CID: 3934769
DTXSID: DTXSID80398073
EC Number: 808-110-8

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 42.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 196

Physicochemical properties

Melting point: 70 ℃ · 70℃
Boiling point: 281.9 · 281.9±25.0℃ (760 Torr)
Density: 1.09 · 1.09±0.1 g/cm3 (20 ºC 760 Torr)
Flash point: 109.2 · 109.2±16.4℃
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to crystal
color: White to Light yellow
InChI: InChI=1S/C10H11NO2/c1-3-13-10-6-8(7-11)4-5-9(10)12-2/h4-6H,3H2,1-2H3
InChIKey: XTIINWPNAMHVDG-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(OC)C(OCC)=C1
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H315-H319
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
RIDADR: 3439 · 3439
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301+H311+H331 (100%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, 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 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

ridadr: 3439
hs_code: 2926907090
Signal word: Danger
Symbol(GHS): GHS06,GHS07
hazard_class: 6.1
packing_group: III
Hazard statements: H301+H311+H331-H315-H319
Precautionary statements: P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501

Chemistry & industry

Applications

Uses3-Ethoxy-4-methoxy benzonitrile can be used as organic synthesis intermediate and pharmaceutical intermediate, mainly used in laboratory research and development process and chemical production process.