Nicotinic anhydride

HCID 85607CAS 16837-38-0

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Basic information

Standard SMILES: O=C(OC(=O)c1cccnc1)c1cccnc1
InChIKey: VPODXHOUBDCEHN-UHFFFAOYSA-N
Molecular formula: C12H8N2O3
Average molar mass: 228.2 g/mol
Monoisotopic mass: 228.05349212

Names & identifiers

Preferred name: Nicotinic anhydride
IUPAC: pyridine-3-carbonyl pyridine-3-carboxylate
English name: nicotinic anhydride
Molecular formula: C12H8N2O3
Molecular weight: 228.20352

Names & synonyms

Nicotinic anhydride16837-38-03-Pyridinecarboxylic acid, anhydrideEINECS 240-860-6AI3-15770DTXSID60168554NSC 72756RefChem:165754DTXCID2091045240-860-63-Pyridinecarboxylic Anhydridepyridine-3-carbonyl pyridine-3-carboxylate

Show more names

Nikosamine impurity 1Bisnicotinic anhydride3-PyridinecarboxylicAnhydride>3-Pyridinecarboxylic acid, anhydridenicotinic anhydride ISO 9001：2015 REACH3-Pyridinecarboxylicacid, 1,1'-anhydride

MFCD00055400Pyridine-3-carboxylic anhydrideNSC-727563-PyridinecarboxylicanhydrideNicotinicanhydridenicotinic acid anhydrideJT8TR8DQP4orb1705632

Database identifiers

CAS: 16837-38-0
PubChem CID: 85607
DTXSID: DTXSID60168554
UNII: JT8TR8DQP4
EC Number: 240-860-6
Nikkaji: J39.101H

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 69.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 265

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point: 124 °C · 124 °C
Boiling point: 200 °C · 200 °C / 1mmHg
Density: 1.317 · 1.317±0.06 g/cm3(Predicted)
solubility: soluble in Acetone
form: powder to crystal
pka: 2.51 · 2.51±0.10(Predicted)
color: White to Almost white
InChI: InChI=1S/C12H8N2O3/c15-11(9-3-1-5-13-7-9)17-12(16)10-4-2-6-14-8-10/h1-8H
InChIKey: VPODXHOUBDCEHN-UHFFFAOYSA-N
SMILES: C1(C=NC=CC=1)C(=O)OC(=O)C1C=NC=CC=1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
HS Code: 2933.39 · 2933.39.9200

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (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

hs_code: 2933.39.9200
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313