2-fluoro-6-iodobenzaldehyde

• ChemBase ID: 66918
• Molecular Formular: C7H4FIO
• Molecular Mass: 250.0089332
• Monoisotopic Mass: 249.92909097
• SMILES: C(=O)c1c(cccc1F)I
• Canonical SMILES: O=Cc1c(F)cccc1I
• InChI: InChI=1S/C7H4FIO/c8-6-2-1-3-7(9)5(6)4-10/h1-4H
• InChIKey: DUCCBZWPROUBNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-6-iodobenzaldehyde
• IUPAC Traditional name: 2-fluoro-6-iodobenzaldehyde
• Synonyms: 1-Fluoro-2-formyl-3-iodobenzene; 2-Fluoro-6-iodobenzaldehyde 97%; 6-Fluoro-2-iodobenzaldehyde; 2-Fluoro-6-iodobenzaldehyde; 2-氟-6-碘苯甲醛

Database IDs

• CAS Number: 146137-72-6
• MDL Number: MFCD07371506
• PubChem SID: 162032654
• PubChem CID: 11096976

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7573946
• LogD (pH = 7.4): 2.7573946
• Log P: 2.7573946
• Molar Refractivity: 46.2209 cm^3
• Polarizability: 17.307041 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-37°C; 36-40 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: IRRITANT; Toxic/Keep Cold
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H4FIO

DETAILS

Sigma Aldrich - 682489

Packaging
1 g in glass bottle