2-Fluoro-4-iodobenzoic acid

HCID 2774516

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Basic information

CAS: 124700-40-9
Standard SMILES: O=C(O)c1ccc(I)cc1F
InChIKey: OLQSJAFBRCOGPQ-UHFFFAOYSA-N
Molecular formula: C7H4FIO2
Average molar mass: 266.01 g/mol
Monoisotopic mass: 265.92400559

Names & identifiers

Preferred name: 2-Fluoro-4-iodobenzoic acid
IUPAC: 2-fluoro-4-iodobenzoic acid
English name: 2-Fluoro-4-iodobenzoic acid
Molecular formula: C7H4FIO2
Molecular weight: 266.01

Names & synonyms

2-fluoro-4-iodobenzoic acid124700-40-9DTXSID60379067RefChem:260925DTXCID80330094630-207-7Benzoic acid, 2-fluoro-4-iodo-2-fluoro-4-iodo-benzoic AcidMFCD030941732-Fluoro-4-Iodobenzoicacid2-fluoro4-iodobenzoic acid2-Fluoro-4iodobenzoic acid

Show more names

SCHEMBL29203844-Iodo-2-fluorobenzoic acidSBB064302AKOS005063938CS-W002999PB40067PS-7325SY016504

Database identifiers

CAS: 124700-40-9
PubChem CID: 2774516
DTXSID: DTXSID60379067
EC Number: 630-207-7

Properties

Computed structural properties

XLogP: 2.3
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: 213 · 213-215℃
Boiling point: 306 · 306.0±27.0 °C(Predicted)
Density: 2.074 · 2.074
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 3.09 · 3.09±0.10(Predicted)
form: crystalline solid
color: Pale yellow
InChI: InChI=1S/C7H4FIO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey: OLQSJAFBRCOGPQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(I)C=C1F
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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