CAS 111771-08-5 2-Fluoro-6-iodobenzoic acid (HCID 2733302)

Substructure search Find similar structures

Basic information

CAS: 111771-08-5
Standard SMILES: O=C(O)c1c(F)cccc1I
InChIKey: CYCXAPWOBWWNRK-UHFFFAOYSA-N
Molecular formula: C7H4FIO2
Average molar mass: 266.01 g/mol
Monoisotopic mass: 265.92400559

Names & identifiers

Preferred name: 2-Fluoro-6-iodobenzoic acid
IUPAC: 2-fluoro-6-iodobenzoic acid
English name: 2-Fluoro-6-iodobenzoic acid
Molecular formula: C7H4FIO2
Molecular weight: 266.01

Names & synonyms

2-Fluoro-6-iodobenzoic acid111771-08-5DTXSID30369834RefChem:472539DTXCID40320870627-284-4MFCD00042289Maybridge3_007452Benzoic acid, 2-fluoro-6-iodo-2-Fluoro-6-Iodobenzoicacid2-fluoro-6-iodo-benzoic acidCS-W012433

Show more names

CAS:111771-08-5TIMTEC-BB SBB006699RARECHEM AL BO 02802-FLUORO-6-IODOBENZOATE2-Fluoro-6-iodobenzoicacid98%2-Fluoro-6-iodobenzoicAcid>Benzoic acid, 2-fluoro-6-iodo-2-Fluoro-6-iodobenzoic acid 98%

PS-7324F07966-fluoro-2-iodobenzoic acid2-Fluoro-6-iodobenzoic6-Iodo-2-fluorobenzoic acid2-fluoro-6-iodo benzoic acidSCHEMBL1265740SCHEMBL31695392

Database identifiers

CAS: 111771-08-5
PubChem CID: 2733302
DTXSID: DTXSID30369834
EC Number: 627-284-4
Nikkaji: J1.176.411H

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 163

Physicochemical properties

Melting point: 123 · 123-126 °C (lit.)
Boiling point: 301.6 · 301.6±27.0 °C(Predicted)
Density: 1.9575 · 1.9575 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
pka: 1.93 · 1.93±0.10(Predicted)
form: Powder
color: Yellow to light brown
Sensitive: Light Sensitive
BRN: 4982371 · 4982371
InChI: 1S/C7H4FIO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
InChIKey: CYCXAPWOBWWNRK-UHFFFAOYSA-N
SMILES: OC(=O)c1c(F)cccc1I
CAS DataBase Reference: 111771 · 111771-08-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29163990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses2-Fluoro-6-iodobenzoic acid may be used for the synthesis of fluoro-substituted benzoyl chlorides. It may be used for the one-pot regioselective synthesis of isocoumarins.

General Description2-Fluoro-6-iodobenzoic acid is loose white crystal. It can be synthesized by using 2-amino-6-fluorobenzoic acid as the starting material.