Methyl 2-iodoisonicotinate

HCID 196869CAS 134579-47-8

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Basic information

Standard SMILES: COC(=O)c1ccnc(I)c1
InChIKey: XXOKMYMXDALOEN-UHFFFAOYSA-N
Molecular formula: C7H6INO2
Average molar mass: 263.03 g/mol
Monoisotopic mass: 262.94432643

Overview

structure given in first source; intermediate in the synthesis of 2-iodoisonicotinic acid hydrazide

Names & identifiers

Preferred name: Methyl 2-iodoisonicotinate
IUPAC: methyl 2-iodopyridine-4-carboxylate
English name: 2-IODO-ISONICOTINIC ACID METHYL ESTER
Molecular formula: C7H6INO2
Molecular weight: 263.03

Names & synonyms

Methyl 2-iodoisonicotinate134579-47-8M-2-IictDTXSID60158814RefChem:157351DTXCID40813052-Iodo-isonicotinic acid methyl estermethyl 2-iodopyridine-4-carboxylateMethyl2-iodoisonicotinateMFCD08235123CS-01508242-Iodoisonicotinic acid methyl ester

Show more names

2-iodo-4-pyridinecarboxylic acid methyl ester4-Pyridinecarboxylic acid, 2-iodo-, methyl ester

FT-0678274A806806SCHEMBL3952413XXOKMYMXDALOEN-UHFFFAOYSA-NAKOS015851569AB43759AS-58731SY419909

Database identifiers

CAS: 134579-47-8
PubChem CID: 196869
DTXSID: DTXSID60158814
EC Number: 960-790-6

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 39.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 151

Physicochemical properties

storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
form: solid
Appearance: White to off-white Solid
InChI: 1S/C7H6INO2/c1-11-7(10)5-2-3-9-6(8)4-5/h2-4H,1H3
InChIKey: XXOKMYMXDALOEN-UHFFFAOYSA-N
SMILES: COC(=O)c1ccnc(I)c1
UNSPSC Code: 12352108 · 12352108
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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.