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Basic information
- CAS
120511-72-0- Standard SMILES
Cc1cc(C(C)(C)C#N)cc(C(C)(C)C#N)c1- InChIKey
SJECEXNMZXMXNE-UHFFFAOYSA-N- Molecular formula
- C15H18N2
- Average molar mass
- 226.323 g/mol
- Monoisotopic mass
- 226.14699858
Names & identifiers
- Preferred name
- 2,2'-(5-Methyl-1,3-phenylene)bis(2-methylpropanenitrile)
- IUPAC
- 2,2'-(5-Methyl-1,3-phenylene)bis(2-methylpropanenitrile)
- English name
- 3,5-Bis(2-cyanoprop-2-yl)toluene
- Molecular formula
- C15H18N2
- Molecular weight
- 226.32
Names & synonyms
Anastrozole Related CoMpound A2,2'-(5-Methyl-1,3-phenylene)bis(2-methylpropanenitrile)2-(5-methyl-1AnastrozoleImp.ACompound PDK00451,α3,αAnastrozole Impurity HAnastrozole EP Impuriyt HAnastrozole EP Impurity H
Database identifiers
- CAS
120511-72-0- PubChem CID
- 16005484
- DTXSID
DTXSID40581005- UNII
- 3E89N64V9Z
- EC Number
- 427-220-3、601-714-0
- Nikkaji
- J3.148.500B
Properties
Physicochemical properties
- Melting point
- 127 · 127-130°C
- Boiling point
- 339.1 · 339.1±32.0 °C(Predicted)
- Density
- 1.002 · 1.002±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Sparingly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- Major Application
- pharmaceutical (small molecule)
- InChI
- InChI=1S/C15H18N2/c1-11-6-12(14(2,3)9-16)8-13(7-11)15(4,5)10-17/h6-8H,1-5H3
- InChIKey
- SJECEXNMZXMXNE-UHFFFAOYSA-N
- SMILES
- C1(=CC(C)=CC(C(C)(C)C#N)=C1)C(C)(C)C#N
- CAS DataBase Reference
- 120511 · 120511-72-0(CAS DataBase Reference)
- FDA UNII
- 3 E89N64V9Z · 3E89N64V9Z
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- WGK Germany
- 3 · WGK 3
- HS Code
- 2926900005 · 2926900005
- Storage Class
- 11 · 11 - Combustible Solids
- REACH Registrations
- Inactive
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
- wgk
- WGK 3
- hs_code
- 2926900005
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Inactive
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesAn intermediate in the synthesis of Anastrozole (A637425), an aromatase inhibitor. Used as an antineoplastic.
Usesα,α,α’,α’-Tetramethyl-5-methyl-1,3-benzenediacetonitrile (Anastrozole EP Impurity H) is an intermediate in the synthesis of Anastrozole (A637425), an aromatase inhibitor. Used as an antineoplastic.
Uses3,5-Bis(2-cyanoprop-2-yl)toluene is a labelled intermediate in the synthesis of Anastrozole, an aromatase inhibitor. Used as an antineoplastic.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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