2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile
Basic information
- CAS
20850-49-1- Standard SMILES
COc1ccc(C(C#N)C(C)C)cc1OC- InChIKey
NFXAXMOAVPLEBH-UHFFFAOYSA-N- Molecular formula
- C13H17NO2
- Average molar mass
- 219.28 g/mol
- Monoisotopic mass
- 219.12592879
Names & identifiers
- Preferred name
- 2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile
- IUPAC
- 2-(3,4-dimethoxyphenyl)-3-methylbutanenitrile
- English name
- 3-Methyl-2-(3,4-dimethoxyphenyl)butyronitrile
- Molecular formula
- C13H17NO2
- Molecular weight
- 219.28
Names & synonyms
2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile2-(3,4-Dimethoxyphenyl)-3-methylbutyronitrile3,4-Dimethoxy-alpha-(1-methylethyl)benzeneacetonitrile1Z42YUG42Kalpha-IsopropylhomoveratronitrileUNII-1Z42YUG42Kalpha-isopropylveratryl cyanideDTXSID608649632-(3,4-dimethoxyphenyl)-2-isopropylacetonitrileEINECS 244-082-8(2RS)-2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile.ALPHA.-ISOPROPYLVERATRYL CYANIDE
Show more names
UNII:1Z42YUG42KVerapamil Impurity KVerapamil EP Impurity Kverapamil impurities878Isopropyl Veratronitrilea-Isopropylhomoveratronitrilealpha-Isopropyl homoveratronitrile(2RS)-2-(3,4-Dimethoxyphenyl)-3-metVerapamil Hydrochloride EP Impurity K
.ALPHA.-ISOPROPYLHOMOVERATRONITRILEEC 244-082-8ISOPROPYL(3,4-DIMETHOXYPHENYL)ACETONITRILEVERAPAMIL HYDROCHLORIDE IMPURITY K [EP IMPURITY]3,4-DIMETHOXY-.ALPHA.-(1-METHYLETHYL)BENZENEACETONITRILEVERAPAMIL HYDROCHLORIDE IMPURITY K (EP IMPURITY)RefChem:84164DTXCID30813423
Database identifiers
- CAS
20850-49-1- PubChem CID
- 89396
- DTXSID
DTXSID60864963- UNII
- 1Z42YUG42K
- EC Number
- 244-082-8
- Nikkaji
- J225.350J
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 42.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 256
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 46 · 46-49°C
- Boiling point
- 160 · 160-166 °C(Press: 6 Torr)
- Density
- 1.023 · 1.023±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Pale Yellow
- Major Application
- pharmaceutical
- InChI
- 1S/C13H17NO2/c1-9(2)11(8-14)10-5-6-12(15-3)13(7-10)16-4/h5-7,9,11H,1-4H3
- InChIKey
- NFXAXMOAVPLEBH-UHFFFAOYSA-N
- SMILES
- N#CC(C(C)C)c1cc(c(cc1)OC)OC
- CAS DataBase Reference
- 20850 · 20850-49-1(CAS DataBase Reference)
- FDA UNII
- 1 Z42YUG42K · 1Z42YUG42K
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 280 · P280-P304+P340-P305+P351+P338
- WGK Germany
- 3 · WGK 3
- HazardClass
- IRRITANT
- HS Code
- 2926907090 · 2926907090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
- 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 Classification
Danger
H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, 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 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 2-(3,4-dimethoxyphenyl)-3-methylbutyronitrile (EC: 244-082-8)
Hazard Classes and CategoriesAcute Tox. 4 (75%)
Safety data
- wgk
- WGK 3
- hs_code
- 2926907090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P280-P304+P340-P305+P351+P338
Chemistry & industry
Applications
Uses(Verapamil EP Impurity K)
Upstream & downstream products
Upstream raw materials
Related reactions
17 records
Compound notes
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