2-Tert-butylpyridine-4-carboxylic acid
Basic information
- CAS
91940-84-0- Standard SMILES
CC(C)(C)c1cc(C(=O)O)ccn1- InChIKey
ZVXZKPSVWZIJNW-UHFFFAOYSA-N- Molecular formula
- C10H13NO2
- Average molar mass
- 179.22 g/mol
- Monoisotopic mass
- 179.09462866
Names & identifiers
- Preferred name
- 2-Tert-butylpyridine-4-carboxylic acid
- IUPAC
- 2-tert-butylpyridine-4-carboxylic acid
- English name
- 2-tert-Butyl-isonicotinic acid
- Molecular formula
- C10H13NO2
- Molecular weight
- 179.22
Names & synonyms
2-tert-butylpyridine-4-carboxylic AcidRefChem:483693107-971-02-(tert-Butyl)isonicotinic acid91940-84-02-tert-butyl-isonicotinic acidMFCD041138154-Pyridinecarboxylic acid, 2-(1,1-dimethylethyl)-2-(tert-butyl)pyridine-4-carboxylic acid2-tert-Butylisonicotinic acid2-(tert-Butyl)isonicotinicacid2-tert-butyliso-nicotinic acid
Show more names
AKOS BBS-00006015OTAVA-BB BB7110952547
SCHEMBL1759647DTXSID80351209ZVXZKPSVWZIJNW-UHFFFAOYSA-NSBB042151AKOS000270417AB17856CS-W000642DS-17027
Database identifiers
- CAS
91940-84-0- PubChem CID
- 693292
- DTXSID
DTXSID80351209- EC Number
- 107-971-0
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 50.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 196
Physicochemical properties
- Boiling point
- 355.5 · 355.5±30.0 °C(Predicted)
- Density
- 1.107 · 1.107±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 2.05 · 2.05±0.10(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Safety Statements
- 24 · 24/25
- HS Code
- 29333990 · 29333990
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, P319, P321, P330, P332+P317, P337+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
- hs_code
- 29333990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
4 records
Compound notes
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