2-(4-fluorophenoxy)benzaldehyde

• ChemBase ID: 40271
• Molecular Formular: C13H9FO2
• Molecular Mass: 216.2077632
• Monoisotopic Mass: 216.05865775
• SMILES: c1(c(C=O)cccc1)Oc1ccc(F)cc1
• Canonical SMILES: O=Cc1ccccc1Oc1ccc(cc1)F
• InChI: InChI=1S/C13H9FO2/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h1-9H
• InChIKey: RZJFZXRBXCJPTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxy)benzaldehyde
• IUPAC Traditional name: 2-(4-fluorophenoxy)benzaldehyde
• Synonyms: 2-(4-Fluorophenoxy)benzenecarbaldehyde; 2-(4-Fluorophenoxy)benzaldehyde; 2-(4-Fluorophenoxy)benzaldehyde; 2-(4-氟苯氧基)苯甲醛

Database IDs

• CAS Number: 320423-61-8
• MDL Number: MFCD01568770
• PubChem SID: 162045034; 24884684
• PubChem CID: 2782988

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: 22.207115 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53-57 °C; 54 - 56 °C; 54-46°C; 54-56°C
• Boiling Point: 120-122°C/0.05mm; 120-122/0.05°C

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 97%
• Linear Formula: FC6H4OC6H4CHO