4-fluoro-3-phenoxybenzaldehyde

• ChemBase ID: 97198
• Molecular Formular: C13H9FO2
• Molecular Mass: 216.2077632
• Monoisotopic Mass: 216.05865775
• SMILES: O=Cc1cc(c(cc1)F)Oc1ccccc1
• Canonical SMILES: O=Cc1ccc(c(c1)Oc1ccccc1)F
• InChI: InChI=1S/C13H9FO2/c14-12-7-6-10(9-15)8-13(12)16-11-4-2-1-3-5-11/h1-9H
• InChIKey: JDICMOLUAHZVDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-phenoxybenzaldehyde
• IUPAC Traditional name: 4-fluoro-3-phenoxybenzaldehyde
• Synonyms: 2-Fluoro-5-formyldiphenyl ether; 4-Fluoro-3-phenoxybenzaldehyde 98%; 4-Fluoro-3-phenoxybenzaldehyde; 4-fluoro-3-phenoxybenzaldehyde; 4-氟-3-苯氧基苯甲醛

Database IDs

• CAS Number: 68359-57-9
• EC Number: 269-856-2
• MDL Number: MFCD01318148
• PubChem SID: 162083810; 24883264
• PubChem CID: 110068

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3287373
• LogD (pH = 7.4): 3.3287373
• Log P: 3.3287373
• Molar Refractivity: 59.0992 cm^3
• Polarizability: 22.205034 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 310°C
• Flash Point: >110 °C; >110°C; >230 °F
• Density: 1.209; 1.2091 g/mL at 25 °C(lit.)
• Refractive Index: 1.5830; n20/D 1.5830(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 95+%; 97%
• Linear Formula: C6H5OC6H3(F)CHO

DETAILS

Sigma Aldrich - 643386

Packaging
5, 25 g in glass bottle