3,5-difluoro-4-hydroxybenzaldehyde

• ChemBase ID: 100439
• Molecular Formular: C7H4F2O2
• Molecular Mass: 158.1022664
• Monoisotopic Mass: 158.01793581
• SMILES: O=Cc1cc(c(c(c1)F)O)F
• Canonical SMILES: O=Cc1cc(F)c(c(c1)F)O
• InChI: InChI=1S/C7H4F2O2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-3,11H
• InChIKey: SKOYTQILPMNZQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-hydroxybenzaldehyde
• IUPAC Traditional name: 3,5-difluoro-4-hydroxybenzaldehyde
• Synonyms: 3,5-Difluoro-4-hydroxybenzaldehyde 97%; 3,5-Difluoro-4-hydroxybenzaldehyde; 3,5-difluoro-4-hydroxybenzaldehyde; 3,5-二氟-4-羟基苯甲醛

Database IDs

• CAS Number: 118276-06-5
• MDL Number: MFCD06797917
• PubChem SID: 162087442
• PubChem CID: 10192584

CALCULATED PROPERTIES

• Acid pKa: 5.480869
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.361578
• LogD (pH = 7.4): 0.013437171
• Log P: 1.6675867
• Molar Refractivity: 35.0557 cm^3
• Polarizability: 12.41611 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-125°C; 121 - 123°C; 121-124°C
• Hydrophobicity(logP): 1.519

Safety Information

• Storage Warning: Air Sensitive; Irritant/Air Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%; 99%