4-(3-fluoropropoxy)benzaldehyde

• ChemBase ID: 40071
• Molecular Formular: C10H11FO2
• Molecular Mass: 182.1915432
• Monoisotopic Mass: 182.07430781
• SMILES: O=Cc1ccc(cc1)OCCCF
• Canonical SMILES: FCCCOc1ccc(cc1)C=O
• InChI: InChI=1S/C10H11FO2/c11-6-1-7-13-10-4-2-9(8-12)3-5-10/h2-5,8H,1,6-7H2
• InChIKey: BTUBWANWQSVITR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluoropropoxy)benzaldehyde
• IUPAC Traditional name: 4-(3-fluoropropoxy)benzaldehyde
• Synonyms: 4-(3-Fluoropropoxy)benzenecarbaldehyde; 4-(3-Fluoropropoxy)benzaldehyde

Database IDs

• CAS Number: 400825-68-5
• MDL Number: MFCD02090999
• PubChem SID: 162044834
• PubChem CID: 2782971

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7890264
• LogD (pH = 7.4): 1.7890264
• Log P: 1.7890264
• Molar Refractivity: 48.5708 cm^3
• Polarizability: 18.135519 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92 - 94 °C @ 0.1mm Hg; 92-94°C/0.1mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%