3-(3,4-Dimethoxyphenyl)propanenitrile
Basic information
- CAS
49621-56-9- Standard SMILES
COc1ccc(CCC#N)cc1OC- InChIKey
LECKQPWCSYMCDR-UHFFFAOYSA-N- Molecular formula
- C11H13NO2
- Average molar mass
- 191.23 g/mol
- Monoisotopic mass
- 191.09462866
Names & identifiers
- Preferred name
- 3-(3,4-Dimethoxyphenyl)propanenitrile
- IUPAC
- 3-(3,4-dimethoxyphenyl)propanenitrile
- English name
- 3-(3,4-Dimethoxyphenyl)propanenitrile
- Molecular formula
- C11H13NO2
- Molecular weight
- 191.23
Names & synonyms
3-(3,4-Dimethoxyphenyl)propanenitrileDTXSID10313037RefChem:491463DTXCID60264161610-465-749621-56-9MFCD09836147NSC266052SCHEMBL54462483-(3,4-dimethoxyphenyl)propionitrileAKOS006326232Benzenepropanenitrile, 3,4-dimethoxy-
Show more names
3,4-Dimethoxybenzenepropanenitrilebeta-(3,4-Dimethoxyphenyl)propionitrile
NSC 266052NSC-2660523,4-DIMETHOXYBENZYL ACETONITRILE3-(3,4-Dimethoxyphenyl)propanenitrile #AS-53728DB-347479CS-0305774P16956
Database identifiers
- CAS
49621-56-9- PubChem CID
- 319932
- DTXSID
DTXSID10313037- EC Number
- 610-465-7
- Nikkaji
- J2.580.466J
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 42.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 209
Physicochemical properties
- Melting point
- 46.5 °C · 46.5 °C
- Boiling point
- 332 ℃ · 332℃ at 102.4kPa
- Density
- 1.21 at · 1.21 at 20℃
- vapor pressure
- 0.001 Pa · 0.001Pa at 25℃
- form
- Solid:crystalline
- LogP
- 0.685 at · 0.685 at 30℃ and pH6.6
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-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 Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory InformationStatus: Active Update: 19-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23195
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
4 records
Compound notes
Loading…