CAS 65321-36-0 3-Pyridinecarboxylic acid, 1,1-dimethylethyl ester (HCID 182484)

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Basic information

CAS: 65321-36-0
Standard SMILES: CC(C)(C)OC(=O)c1cccnc1
InChIKey: JYEVUDXCQHLXNG-UHFFFAOYSA-N
Molecular formula: C10H13NO2
Average molar mass: 179.22 g/mol
Monoisotopic mass: 179.09462866

Names & identifiers

Preferred name: 3-Pyridinecarboxylic acid, 1,1-dimethylethyl ester
IUPAC: tert-butyl pyridine-3-carboxylate
English name: 3-Pyridinecarboxylicacid, 1,1-dimethylethyl ester
Molecular formula: C10H13NO2
Molecular weight: 179.21572

Names & synonyms

Tert-butyl Pyridine-3-carboxylate65321-36-03-Pyridinecarboxylic acid, 1,1-dimethylethyl esterDTXSID50215662RefChem:505183DTXCID80138153877-411-4tert-butyl nicotinatepyridine-3-carboxylic acid tert-butyl esterMFCD00870062nicotinic acid tert-butyl estertert-butylnicotinate

Show more names

3-Pyridinecarboxylicacid, 1,1-dimethylethyl ester

SCHEMBL2438595SCHEMBL3654895SCHEMBL29350345JYEVUDXCQHLXNG-UHFFFAOYSA-NQCA32136AKOS0132120381,1-Dimethylethyl 3-pyridinecarboxylateTert-butyl pyridine-3-carboxylate_x000D_

Database identifiers

CAS: 65321-36-0
PubChem CID: 182484
DTXSID: DTXSID50215662
EC Number: 877-411-4
Nikkaji: J192.735C

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 39.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 184

Experimental & physicochemical properties

SpringerMaterials PropertiesSurface tension

Physicochemical properties

Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H335-H319-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P