Basic information
- CAS
330792-68-2- Standard SMILES
N#CC(C#N)=C(O)c1ccc(Oc2ccccc2)cc1- InChIKey
MWTPPIZIKZHMSK-UHFFFAOYSA-N- Molecular formula
- C16H10N2O2
- Average molar mass
- 262.26 g/mol
Names & identifiers
- Preferred name
- 2-(Hydroxy-(4-phenoxyphenyl)methylene)propanedinitrile
- IUPAC
- 2-[hydroxy-(4-phenoxyphenyl)methylidene]propanedinitrile
- English name
- Propanedinitrile, 2-[hydroxy(4-phenoxyphenyl)Methylene]-
- Molecular formula
- C16H10N2O2
- Molecular weight
- 262.26
Names & synonyms
330792-68-22-[hydroxy-(4-phenoxyphenyl)methylene]propanedinitrile2-(Hydroxy-(4-phenoxyphenyl)methylene)propanedinitrileRefChem:461036858-256-12-(Hydroxy(4-phenoxyphenyl)methylene)malononitrilePropanedinitrile, 2-[hydroxy(4-phenoxyphenyl)methylene]-MFCD202703622-[hydroxy-(4-phenoxyphenyl)methylidene]propanedinitrileZanubrutinib Related Compound 22-[Hydroxy(4-phenoxyphenyl)methylene]malononitrile2-[hydroxy(4-phenoxyphenyl)methylene]Propanedinitrile
Show more names
Ibrutinib Impurity 78Zanubrutinib Related Compound2-(4-phenoxybenzoyl)malononitrileHydroxy(4phenoxyphenyl)methyli dene]propanedinitrile2-[(Hydroxyl)(4-Phenoxyphenyl)Methylene]Malononitrile
1,1-Dicyano-2-hydroxy-2-(4-phenoxyphenyl)ethene2-[hydroxy-(4-phenoxy-phenyl)-methylene]-malononitrile2-[Hydroxy-(4-phenoxyphenyl)methylidene]propanedinitrile (~98%)IBL2SCHEMBL202753orb3143700Propanedinitrile, [hydroxy(4-phenoxyphenyl)methylene]-MWTPPIZIKZHMSK-UHFFFAOYSA-N
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 77 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 433
Physicochemical properties
- Boiling point
- 415.3 · 415.3±45.0 °C(Predicted)
- Density
- 1.279 · 1.279±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 4.65 · 4.65±0.50(Predicted)
- Appearance
- Light yellow to green yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS ClassificationNot Classified
Hazard information
Regulatory InformationStatus: Active Update: 27-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31810
Hazard Classes and CategoriesNot Classified
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
Chemistry & industry
Applications
Uses2-[Hydroxy-(4-phenoxyphenyl)methylidene]propanedinitrile is a useful research chemical used in the preparation of pyrazolopyrimidines as protein kinase inhibitors.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers83 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
北京海步医药科技有限公司67886402 15600038801 · [email protected]
Related reactions
63 records
Compound notes
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