2-fluoro-5-iodobenzoyl chloride

• ChemBase ID: 94669
• Molecular Formular: C7H3ClFIO
• Molecular Mass: 284.4539932
• Monoisotopic Mass: 283.89011862
• SMILES: ClC(=O)c1c(ccc(c1)I)F
• Canonical SMILES: Ic1ccc(c(c1)C(=O)Cl)F
• InChI: InChI=1S/C7H3ClFIO/c8-7(11)5-3-4(10)1-2-6(5)9/h1-3H
• InChIKey: CEMYZMDITJKYDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-iodobenzoyl chloride
• IUPAC Traditional name: 2-fluoro-5-iodobenzoyl chloride
• Synonyms: 2-Fluoro-5-iodobenzoyl chloride; 2-Fluoro-5-iodobenzoyl chloride; 2-氟-5-碘代苯甲酰氯; 2-氟-5-碘苯甲酰氯

Database IDs

• CAS Number: 186584-73-6
• MDL Number: MFCD03094145
• PubChem SID: 162081323; 24879273
• PubChem CID: 2778204

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2358048
• LogD (pH = 7.4): 3.2358048
• Log P: 3.2358048
• Molar Refractivity: 50.7516 cm^3
• Polarizability: 19.298054 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-30°C; 27-30°C; 30-34 °C(lit.)
• Flash Point: 59°C; 59°C(139°F)

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Light Sensitive/Store under Argon/Keep Cold; Moisture & Light Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: FC6H3(I)COCl

DETAILS

Sigma Aldrich - 552461

Packaging
5 g in glass bottle
Application
Reactant for:
• Preparation of biologically and pharmacologically active molecules1,2,3,4,5
• Microwave-assisted boron trichloride mediated coupling reactions6