Basic information
- CAS
213749-91-8- Standard SMILES
CCCCC(CC)COc1cc(CC#N)c(OC)cc1CC#N- InChIKey
YGAQISIJKKIHRN-UHFFFAOYSA-N- Molecular formula
- C19H26N2O2
- Average molar mass
- 314.4 g/mol
- Monoisotopic mass
- 314.19942807
Names & identifiers
- Preferred name
- 2-(2-Ethylhexyloxy)-5-methoxy-1,4-benzenediacetonitrile
- IUPAC
- 2-[4-(cyanomethyl)-2-(2-ethylhexoxy)-5-methoxyphenyl]acetonitrile
- English name
- 2-Methoxy-5-(2'-ethylhexyloxy)benzene-1&
- Molecular formula
- C19H26N2O2
- Molecular weight
- 314.42
Names & synonyms
213749-91-82-(2-Ethylhexyloxy)-5-methoxy-1,4-benzenediacetonitrile2-[4-(cyanomethyl)-2-(2-ethylhexoxy)-5-methoxyphenyl]acetonitrile2,2'-(2-((2-Ethylhexyl)oxy)-5-methoxy-1,4-phenylene)diacetonitrile2,2'-{2-[(2-Ethylhexyl)oxy]-5-methoxy-1,4-phenylene}diacetonitrileSCHEMBL6763498DTXSID90399470AKOS0158890532-METHOXY-5-(2-ETHYLHEXYLOXY)BENZENE-1&1,4-bis(cyanomethyl)-2(2'-ethylhexyloxy)-5-methoxybenzene2-Methoxy-5-(2'-ethylhexyloxy)benzene-1,4-diacetonitrile, 98%2-METHOXY-5-(2-ETHYLHEXYLOXY)BENZENE-1&;2-METHOXY-5-(2-ETHYLHEXYLOXY)BENZENE- &;2-(2-Ethylhexyloxy)-5-methoxy-1,4-benzenediacetonitrile, 98%;2-Methoxy-5-(2-ethylhexyloxy)benzene-1,4-diacetonitrile ,98%;2-Methoxy-5-(2-ethylhexyloxy)benzene-1,4-diacetonitri
Show more names
2-METHOXY-5-(2'-ETHYLHEXYLOXY)BENZENE- &2-Methoxy-5-(2'-ethylhexyloxy)benzene-1&2-(2-Ethylhexyloxy)-5-methoxy-1,4-benzenediacetonitrile,98%1,4-Benzenediacetonitrile, 2-[(2-ethylhexyl)oxy]-5-methoxy-2-(2-Ethylhexyloxy)-5-methoxy-1,4-benzenediacetonitrile, 98%
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 66 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 10
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 420
Physicochemical properties
- Melting point
- 89.3 · 89.3-92.7 °C(lit.)
- Boiling point
- 470.1 · 470.1±40.0 °C(Predicted)
- Density
- 1.028 · 1.028±0.06 g/cm3(Predicted)
- UNSPSC Code
- 12352103 · 12352103
- Symbol(GHS)
- 6 · GHS06
- Hazard statements
- 302 · H302-H311-H315-H319-H332-H335
- Precautionary statements
- 280 h-P305+P351+P338-P309-P310 · P280h-P305+P351+P338-P309-P310
- WGK Germany
- 3 · 3
- HazardClass
- 6.1 · 6.1
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, 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 4 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Safety data
- wgk
- 3
- Symbol(GHS)
- GHS06
- hazard_class
- 6.1
- Hazard statements
- H302-H311-H315-H319-H332-H335
- Precautionary statements
- P280h-P305+P351+P338-P309-P310
Chemistry & industry
Applications
General DescriptionMonomeric precursor for the light emitting polymer MEH-CN-PPV
Upstream & downstream products
Upstream raw materials
Suppliers3 total
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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