2,3-Dimethoxybenzonitrile
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Basic information
- CAS
5653-62-3- Standard SMILES
COc1cccc(C#N)c1OC- InChIKey
LBXGBNHUNHWYRM-UHFFFAOYSA-N- Molecular formula
- C9H9NO2
- Average molar mass
- 163.17 g/mol
- Monoisotopic mass
- 163.06332853
Names & identifiers
- Preferred name
- 2,3-Dimethoxybenzonitrile
- IUPAC
- 2,3-dimethoxybenzonitrile
- English name
- 2,3-DIMETHOXYBENZONITRILE
- Molecular formula
- C9H9NO2
- Molecular weight
- 163.17
Names & synonyms
2,3-Dimethoxybenzonitrile5653-62-3o-VeratronitrileEINECS 227-097-4G1TE317GHWNSC 27018BRN 2719631NSC-27018o-Veratronitrile (8CI)RefChem:442447227-097-4BENZONITRILE, 2,3-DIMETHOXY-
Show more names
2-VERATRONITRILE3-CYANOVERATROLE2,3-DIMETHOXYBENZONILABOTEST-BB LT001597752,3-dimethoxy-benzonitril3,2-DIMETHOXYBENZONITRILE2,3-DimethoxybenzonitrileP
MFCD000017842,3-dimethoxybenzenecarbonitrileBenzonitrile,3-dimethoxy-UNII-G1TE317GHW2,3-dimethoxy benzonitrileWLN: NCR BO1 CO1SCHEMBL338999SCHEMBL945660
Database identifiers
- CAS
5653-62-3- PubChem CID
- 21862
- DTXSID
DTXSID10205089- UNII
- G1TE317GHW
- EC Number
- 227-097-4
- Nikkaji
- J42.009C
Properties
Computed structural propertiesFilling in
- XLogP
- 1.3
- Topological polar surface area
- 42.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 184
Physicochemical properties
- Melting point
- 43 · 43-46 °C(lit.)
- Boiling point
- 265 ℃ · 265℃
- Density
- 1.12 · 1.12
- refractive index
- 1.53 · 1.5300 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- color
- White to Almost white
- Water Solubility
- Insoluble in water.
- BRN
- 2719631 · 2719631
- Stability
- Stable. Incompatible with strong bases, strong acids, strong oxidizing agents.
- InChI
- InChI=1S/C9H9NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,1-2H3
- InChIKey
- LBXGBNHUNHWYRM-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=CC(OC)=C1OC
- CAS DataBase Reference
- 5653 · 5653-62-3(CAS DataBase Reference)
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 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.8%)
Safety data
- wgk
- 3
- rtecs
- DI4355000
- ridadr
- 3276
- hs_code
- 2926907090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS06,GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H302+H312+H332-H315-H319-H335-H302-H312-H331
- Precautionary statements
- P261-P280-P305+P351+P338-P304+P340-P405-P501a
Chemistry & industry
Applications
UsesIt is employed in the replacement of nuclear alkoxyl groups to yield dimethoxy ketones by the action of methyl and phenyl Grignard reagents on 2,3-dimethoxybenzonitrile.
Upstream & downstream products
Downstream products
Related reactions
12 records
Compound notes
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