4-Iodophenylacetic acid

HCID 137214CAS 1798-06-7

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Basic information

Standard SMILES: O=C(O)Cc1ccc(I)cc1
InChIKey: FJSHTWVDFAUNCO-UHFFFAOYSA-N
Molecular formula: C8H7IO2
Average molar mass: 262.04 g/mol
Monoisotopic mass: 261.94907746

Overview

a radiopharmaceutical

Names & identifiers

Preferred name: 4-Iodophenylacetic acid
IUPAC: 2-(4-iodophenyl)acetic acid
English name: 4-Iodophenylacetic acid
Molecular formula: C8H7IO2
Molecular weight: 262.04

Names & synonyms

4-Iodophenylacetic acid1798-06-7DTXSID10170864RefChem:524259DTXCID9093355681-569-82-(4-iodophenyl)acetic acid(4-iodophenyl)acetic acidBenzeneacetic acid, 4-iodo-MFCD000829854-IodophenylaceticacidP-iodophenylacetic acid

Show more names

4-IodophenylaceticRARECHEM AL BO 05924-Iodobenzeneaceticacid2-(4-iodophenyl)aceticaci4-Iodophenylacetic acid,97%2-(4-iodophenyl)ethanoic acid

(4-Iodo-phenyl)-acetic acid4-Iodoohenylacetic acid2-(4-iodophenyl)aceticacidSCHEMBL166723NSC4614NSC 4614NSC-46144-iodophenylacetic acid, AldrichCPR

Database identifiers

CAS: 1798-06-7
PubChem CID: 137214
DTXSID: DTXSID10170864
EC Number: 681-569-8、920-826-3
Nikkaji: J474.384I

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 139

Physicochemical properties

Melting point: 134 · 134-136°C
Boiling point: 323.7 · 323.7±17.0 °C(Predicted)
Density: 1.885 · 1.885±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 1 · pK1:4.178 (25°C)
form: solid
color: White
Water Solubility: Insoluble in water.
Sensitive: Light Sensitive
BRN: 1940558 · 1940558
CAS DataBase Reference: 1798 · 1798-06-7(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: Xi
Risk Statements: 36 · 36/37/38-41
Safety Statements: 26 · 26-36/37/39-39
HazardClass: IRRITANT, LIGHT SENSITIVE
HS Code: 2916399090 · 2916399090

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)

Aggregated GHS information provided per 5 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Safety data

hs_code: 2916399090
risk_code: 36/37/38-41
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-39
hazard_class: IRRITANT, LIGHT SENSITIVE
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Uses4-Iodophenylacetic acid, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used in suzuki coupling reaction transport.

Usessuzuki reaction