Basic information
- CAS
16932-49-3- Standard SMILES
COc1cccc(OC)c1C#N- InChIKey
XHAHKSSLDJIEDH-UHFFFAOYSA-N- Molecular formula
- C9H9NO2
- Average molar mass
- 163.17 g/mol
- Monoisotopic mass
- 163.06332853
Names & identifiers
- Preferred name
- 2,6-Dimethoxybenzonitrile
- IUPAC
- 2,6-dimethoxybenzonitrile
- English name
- 2,6-Dimethoxybenzonitrile
- Molecular formula
- C9H9NO2
- Molecular weight
- 163.17
Names & synonyms
2,6-Dimethoxybenzonitrile16932-49-3Benzonitrile, 2,6-dimethoxy-EINECS 241-000-2BRN 2720059DTXSID701687022-10-00-00260 (Beilstein Handbook Reference)NSC 27017RefChem:445627DTXCID5091193241-000-22,6-dimethoxy-benzonitrile
Show more names
AKOS 227-442,6-DIMETHOXYBENZONI2,6-dimethoxy-benzonitril2,6-Dimethoxybenzonitrile,97%
MFCD0000178887MDL7GK9F2,6-dimethoxybenzenecarbonitrileNSC-270172-Cyano-3-methoxyanisole; NSC 27017NSC270172,6 methoxybenzonitrile2-Cyano-3-methoxyanisole
Database identifiers
- CAS
16932-49-3- PubChem CID
- 85648
- DTXSID
DTXSID70168702- UNII
- 87MDL7GK9F
- EC Number
- 241-000-2
- Nikkaji
- J236.148E
Properties
Computed structural properties
- XLogP
- 1.2
- 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
- 172
Physicochemical properties
- Melting point
- 119 · 119-123 °C
- Boiling point
- 310 °C · 310 °C
- Density
- 1.2021 · 1.2021 (rough estimate)
- refractive index
- 1.53 · 1.5300 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Crystalline Powder
- color
- Light beige
- CAS DataBase Reference
- 16932 · 16932-49-3(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 87 MDL7GK9F · 87MDL7GK9F
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 36 · 36/37-36-26
- Hazard Note
- Irritant
- HS Code
- 29269095 · 29269095
- Toxicity
- 500 mg/kg · rat,LD,oral,> 500mg/kg (500mg/kg),National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 17, 1953.
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 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
- hs_code
- 29269095
- Toxicity
- rat,LD,oral,> 500mg/kg (500mg/kg),National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 17, 1953.
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 36/37-36-26
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers86 total
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Related reactions
2 records
Compound notes
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