1-(3,5-difluoro-4-hydroxyphenyl)propan-1-one

• ChemBase ID: 8590
• Molecular Formular: C9H8F2O2
• Molecular Mass: 186.1554264
• Monoisotopic Mass: 186.04923594
• SMILES: c1(c(c(cc(c1)C(=O)CC)F)O)F
• Canonical SMILES: CCC(=O)c1cc(F)c(c(c1)F)O
• InChI: InChI=1S/C9H8F2O2/c1-2-8(12)5-3-6(10)9(13)7(11)4-5/h3-4,13H,2H2,1H3
• InChIKey: PJIDRPUAOWTRGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluoro-4-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(3,5-difluoro-4-hydroxyphenyl)propan-1-one
• Synonyms: 3',5'-Difluoro-4'-hydroxypropiophenone 98%; 3',5'-Difluoro-4'-hydroxypropiophenone; 3',5'-Difluoro-4'-hydroxypropiophenone; 3,5-二氟-2-羟基苯丙酮

Database IDs

• CAS Number: 178374-78-2
• MDL Number: MFCD00061287
• Beilstein Number: 7372089
• PubChem SID: 160971897
• PubChem CID: 519479

CALCULATED PROPERTIES

• Acid pKa: 5.9421935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0809681
• LogD (pH = 7.4): 0.8545752
• Log P: 2.2132678
• Molar Refractivity: 43.5014 cm^3
• Polarizability: 16.009394 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C; 128-132°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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: 98%