2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile

HCID 89396CAS 20850-49-1

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Basic information

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: 219.12592878

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 Å²
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

GHS classification

GHS Classification · 4 items

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.