2-fluoro-6-iodobenzoyl chloride

• ChemBase ID: 99354
• Molecular Formular: C7H3ClFIO
• Molecular Mass: 284.4539932
• Monoisotopic Mass: 283.89011862
• SMILES: ClC(=O)c1c(cccc1I)F
• Canonical SMILES: ClC(=O)c1c(F)cccc1I
• InChI: InChI=1S/C7H3ClFIO/c8-7(11)6-4(9)2-1-3-5(6)10/h1-3H
• InChIKey: KUULKUHCAMRGCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-iodobenzoyl chloride
• IUPAC Traditional name: 2-fluoro-6-iodobenzoyl chloride
• Synonyms: 2-Fluoro-6-iodobenzoyl chloride; 2-Fluoro-6-iodobenzoyl chloride; 2-氟-6-碘苯甲酰氯

Database IDs

• CAS Number: 111771-12-1
• MDL Number: MFCD03094410
• PubChem SID: 24879271; 162085624
• PubChem CID: 2778660

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: 19.302114 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 97-99°C/5mm
• Density: 1.956; 1.956 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5910(lit.)

Safety Information

• Storage Warning: Corrosive/Light Sensitive/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

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

DETAILS

Sigma Aldrich - 552445

Packaging
5 g in glass bottle