Methyl 5-Iodosalicylate

HCID 248910

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Basic information

CAS: 4068-75-1
Standard SMILES: COC(=O)c1cc(I)ccc1O
InChIKey: NRSWJTRJHPRZMH-UHFFFAOYSA-N
Molecular formula: C8H7IO3
Average molar mass: 278.04 g/mol
Monoisotopic mass: 277.94399208

Names & identifiers

Preferred name: Methyl 5-Iodosalicylate
IUPAC: methyl 2-hydroxy-5-iodobenzoate
English name: Methyl 5-iodosalicylate
Molecular formula: C8H7IO3
Molecular weight: 278.04

Names & synonyms

Methyl 5-iodosalicylate4068-75-1Salicylic acid, 5-iodo-, methyl esterDTXSID90290099RefChem:157692DTXCID10241245609-859-1NRSWJTRJHPRZMH-UHFFFAOYSA-NMethyl 2-hydroxy-5-iodobenzoateBenzoic acid, 2-hydroxy-5-iodo-, methyl esterMFCD000164625-Iodosalicylic Acid Methyl Ester

Show more names

BUTTPARK 89\07-44TIMTEC-BB SBB002390RARECHEM AL BF 0824Methyl5-Iodosalicylate>Methyl5-iodosalicylate,99%5-IODOSALICYLIC ACID METHYL ESTER 98+%

Methyl 2-hydroxy-5-iodobenzenecarboxylate2-Hydroxy-5-iodobenzoic Acid Methyl EsterSCHEMBL1004955NSC66548NSC-66548STK447327CS-0131375I0539

Database identifiers

CAS: 4068-75-1
PubChem CID: 248910
DTXSID: DTXSID90290099
EC Number: 609-859-1
Nikkaji: J104.819H

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 172

Physicochemical properties

Melting point: 73 · 73-78 °C
Boiling point: 100 · 100-110 °C(Press: 0.3-0.5 Torr)
Density: 1.88 · 1.880±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 9.14 · 9.14±0.18(Predicted)
form: Crystalline Powder
color: White
InChI: InChI=1S/C8H7IO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3
InChIKey: NRSWJTRJHPRZMH-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(I)=CC=C1O
CAS DataBase Reference: 4068 · 4068-75-1(CAS DataBase Reference)
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
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/37/38-22
Safety Statements: 37 · 37/39-26
RIDADR: 2811 · 2811
HazardClass: IRRITANT
HS Code: 29182900 · 29182900

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (88.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.