3,4,5-Trimethylpyridine
Basic information
- CAS
20579-43-5- Standard SMILES
Cc1cncc(C)c1C- InChIKey
VCMUWBCBVPWJPS-UHFFFAOYSA-N- Molecular formula
- C8H11N
- Average molar mass
- 121.18 g/mol
- Monoisotopic mass
- 121.08914936
Names & identifiers
- Preferred name
- 3,4,5-Trimethylpyridine
- IUPAC
- 3,4,5-trimethylpyridine
- English name
- 3,4,5-trimethylpyridine
- Molecular formula
- C8H11N
- Molecular weight
- 121.18
Names & synonyms
3,4,5-Trimethylpyridine20579-43-5Pyridine, 3,4,5-trimethyl-EINECS 243-893-4UNII-0I63U704A60I63U704A6DTXSID10174584RefChem:90950DTXCID6097075243-893-4VCMUWBCBVPWJPS-UHFFFAOYSA-NSCHEMBL135026
Show more names
SCHEMBL311410SCHEMBL6739910AKOS006309961DB-082230NS00026692EN300-136199Q27236808
Database identifiers
- CAS
20579-43-5- PubChem CID
- 88601
- DTXSID
DTXSID10174584- UNII
- 0I63U704A6
- EC Number
- 243-893-4
- Nikkaji
- J280.624J
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 12.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 80.6
Physicochemical properties
- Melting point
- 32.6 · 32.6-35.6 °C
- Boiling point
- 205 · 205-207 °C
- Density
- 0.9616 g/cm3 · 0.9616 g/cm3(Temp: 15 °C)
- pka
- 6.47 · 6.47±0.28(Predicted)
- InChI
- InChI=1S/C8H11N/c1-6-4-9-5-7(2)8(6)3/h4-5H,1-3H3
- InChIKey
- VCMUWBCBVPWJPS-UHFFFAOYSA-N
- SMILES
- C1=NC=C(C)C(C)=C1C
- FDA UNII
- 0 I63U704A6 · 0I63U704A6
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, 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
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses3,4,5-trimethylpyridine is a useful research chemical.
Upstream & downstream products
Upstream raw materials
Suppliers
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Related reactions
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Compound notes
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