methyl 4-iodo-1H-pyrrole-2-carboxylate

HCID 11673249CAS 40740-41-8

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1cc(I)c[nH]1
InChIKey: KRNGDJYQOKCQCD-UHFFFAOYSA-N
Molecular formula: C6H6INO2
Average molar mass: 251.02 g/mol
Monoisotopic mass: 250.94433

Names & identifiers

Preferred name: methyl 4-iodo-1H-pyrrole-2-carboxylate
IUPAC: methyl 4-iodo-1H-pyrrole-2-carboxylate
English name: 4-Iodopyrrole-2-carboxylic acid methyl ester
Molecular formula: C6H6INO2
Molecular weight: 251.02

Names & synonyms

40740-41-8Methyl 4-iodo-1H-pyrrole-2-carboxylate1H-Pyrrole-2-carboxylic acid, 4-iodo-, methyl esterDTXSID80470404RefChem:816481DTXCID10421222858-202-7Methyl 4-Iodopyrrole-2-carboxylate4-IODOPYRROLE-2-CARBOXYLIC ACID METHYL ESTERMFCD07368824methyl 4-iodo-2-pyrrolecarboxylateMethyl4-Iodopyrrole-2-carboxylate

Show more names

Methyl 4-iodopyrrole-2-carboxylate, 97%methyl 4-iodo-1H-pyrrole-2-carboxylate - [M86707]

4-Iodo-1H-pyrrole-2-carboxylic acid methyl esterSCHEMBL3704774-iodo-2-methoxycarbonylpyrroleKRNGDJYQOKCQCD-UHFFFAOYSA-NQBA74041AKOS005071920BC-0819SB13923

Database identifiers

CAS: 40740-41-8
PubChem CID: 11673249
DTXSID: DTXSID80470404
EC Number: 858-202-7
Nikkaji: J2.351.603I

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 42.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 140

Physicochemical properties

Melting point: 77 · 77-78°
Boiling point: 334.3 · 334.3±27.0 °C(Predicted)
Density: 1.965 · 1.965±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 13.66 · 13.66±0.50(Predicted)
form: Solid
color: White to brown
Sensitive: Light Sensitive
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.