3-Ethoxy-4-hydroxyphenylacetonitrile
Basic information
- CAS
205748-01-2- Standard SMILES
CCOc1cc(CC#N)ccc1O- InChIKey
BGCWVBVMOUDBJE-UHFFFAOYSA-N- Molecular formula
- C10H11NO2
- Average molar mass
- 177.2 g/mol
- Monoisotopic mass
- 177.07897859
Names & identifiers
- Preferred name
- 3-Ethoxy-4-hydroxyphenylacetonitrile
- IUPAC
- 2-(3-ethoxy-4-hydroxyphenyl)acetonitrile
- English name
- 3-Ethoxy-4-hydroxyphenylacetonitrile
- Molecular formula
- C10H11NO2
- Molecular weight
- 177.2
Names & synonyms
205748-01-23-Ethoxy-4-hydroxyphenylacetonitrileDTXSID30343614RefChem:279018DTXCID30294692BGCWVBVMOUDBJE-UHFFFAOYSA-N2-(3-ethoxy-4-hydroxyphenyl)acetonitrileMFCD00017659SCHEMBL6895161AKOS006344677(3-Ethoxy-4-hydroxyphenyl)acetonitrileFE67908
Show more names
3-Ethoxy-4-hydroxybenzeneacetonitrile
Benzeneacetonitrile, 3-ethoxy-4-hydroxy-DB-0452872-(3-ethoxy-4-oxidanyl-phenyl)ethanenitrileCS-0299297I80611EN300-1842186
Database identifiers
- CAS
205748-01-2- PubChem CID
- 590922
- DTXSID
DTXSID30343614
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 53.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 196
Physicochemical properties
- Melting point
- 92 · 92-94°C
- Boiling point
- 339.8 · 339.8±27.0 °C(Predicted)
- Density
- 1.146 · 1.146
- pka
- 9.82 · 9.82±0.18(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 233 · P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
- Hazard Codes
- Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 3439 · 3439
- HazardClass
- IRRITANT, IRRITANT-HARMFUL
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- 3439
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT, IRRITANT-HARMFUL
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
Chemistry & industry
Applications
Uses3-Ethoxy-4-hydroxyphenylacetonitrile can be used as selective HM74A agonists.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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