2,4,6-Trimethoxybenzonitrile
Basic information
- CAS
2571-54-2- Standard SMILES
COc1cc(OC)c(C#N)c(OC)c1- InChIKey
GBRHJUMDNWLSCT-UHFFFAOYSA-N- Molecular formula
- C10H11NO3
- Average molar mass
- 193.2 g/mol
- Monoisotopic mass
- 193.07389321
Names & identifiers
- Preferred name
- 2,4,6-Trimethoxybenzonitrile
- IUPAC
- 2,4,6-trimethoxybenzonitrile
- English name
- 2,4,6-Trimethoxybenzonitrile
- Molecular formula
- C10H11NO3
- Molecular weight
- 193.2
Names & synonyms
2,4,6-Trimethoxybenzonitrile2571-54-2Benzonitrile, 2,4,6-trimethoxy-R8A3G2DU56EINECS 219-917-4DTXSID10180403RefChem:82135DTXCID80102894219-917-4GBRHJUMDNWLSCT-UHFFFAOYSA-NInChI=1/C10H11NO3/c1-12-7-4-9(13-2)8(6-11)10(5-7)14-3/h4-5H,1-3HMFCD00001787
Show more names
2,4,6-TRIMETHOXYBENZONITRILE 98%
2,4,6-trimethoxy-benzonitrile2,4,6-trimethoxybenzenecarbonitrile2,4,6-Trimethoxy benzonitrile2,4,6-Trimethoxybenzonitrile, 98%UNII-R8A3G2DU56SCHEMBL2547123SCHEMBL28629552,4,6-Trimethoxybenzonitrile,98%
Database identifiers
- CAS
2571-54-2- PubChem CID
- 75731
- DTXSID
DTXSID10180403- UNII
- R8A3G2DU56
- EC Number
- 219-917-4
- Nikkaji
- J192.077D
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 51.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 209
Physicochemical properties
- Melting point
- 143 · 143-145 °C(lit.)
- Boiling point
- 329.41 °C · 329.41°C (rough estimate)
- Density
- 1.2307 · 1.2307 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- Water Solubility
- Insoluble in water.
- CAS DataBase Reference
- 2571 · 2571-54-2(CAS DataBase Reference)
- FDA UNII
- 8 A3G2DU56 · R8A3G2DU56
- NIST Chemistry Reference
- 2 · 2,4,6-Trimethoxybenzonitrile(2571-54-2)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338-P280h
- Hazard Codes
- Xn,T
- Risk Statements
- 20 · 20/21/22-36/37/38-23/24/25
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]
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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- ridadr
- 3276
- risk_code
- 20/21/22-36/37/38-23/24/25
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,T
- safety_code
- 26-37/39-45
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H302-H312-H302+H312+H332-H315-H319-H335
- Precautionary statements
- P261-P280-P305+P351+P338-P280h
Chemistry & industry
Applications
Uses2,4,6-Trimethoxybenzonitrile is used as pharmaceutical intermediates.
Upstream & downstream products
Downstream products
Suppliers
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Related reactions
1 records
Compound notes
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