4-(4-fluorophenoxy)benzaldehyde

• ChemBase ID: 140493
• Molecular Formular: C13H9FO2
• Molecular Mass: 216.2077632
• Monoisotopic Mass: 216.05865775
• SMILES: c1cc(ccc1C=O)Oc1ccc(cc1)F
• Canonical SMILES: O=Cc1ccc(cc1)Oc1ccc(cc1)F
• InChI: InChI=1S/C13H9FO2/c14-11-3-7-13(8-4-11)16-12-5-1-10(9-15)2-6-12/h1-9H
• InChIKey: YUPBWHURNLRZQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenoxy)benzaldehyde
• IUPAC Traditional name: 4-(4-fluorophenoxy)benzaldehyde
• Synonyms: 4-(4-Fluorophenoxy)benzaldehyde; 4-(4-氟苯氧基)苯甲醛

Database IDs

• CAS Number: 137736-06-2
• MDL Number: MFCD01631896
• PubChem SID: 24884517; 162234737
• PubChem CID: 3856802

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: 22.204645 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-41-51/53; 36/37/38
• Safety Statements: 26-36/39-60-61; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Linear Formula: FC6H4OC6H4CHO

DETAILS

Sigma Aldrich - 661287

Packaging
1, 5 g in glass bottle