1-(5-fluoro-2-hydroxyphenyl)propan-1-one

• ChemBase ID: 100878
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: O=C(c1c(ccc(c1)F)O)CC
• Canonical SMILES: CCC(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C9H9FO2/c1-2-8(11)7-5-6(10)3-4-9(7)12/h3-5,12H,2H2,1H3
• InChIKey: OLVYYKLFIUGMCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoro-2-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(5-fluoro-2-hydroxyphenyl)propan-1-one
• Synonyms: 1-(5-Fluoro-2-hydroxyphenyl)propan-1-one; 5'-Fluoro-2'-hydroxypropiophenone; 5′-Fluoro-2′-hydroxypropiophenone; 5′-氟-2′-羟基苯丙酮

Database IDs

• CAS Number: 443-09-4
• MDL Number: MFCD00218583
• PubChem SID: 162087822; 24884649
• PubChem CID: 2063328

CALCULATED PROPERTIES

• Molar Refractivity: 43.285 cm^3
• Polarizability: 16.213326 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.854176
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7205467
• LogD (pH = 7.4): 2.7190533
• Log P: 2.7205658

PROPERTIES

Physical Property

• Melting Point: 35-39 °C
• Flash Point: 103 °C; 217.4 °F

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H9FO2

DETAILS

Sigma Aldrich - 663697

Packaging
1, 10 g in glass bottle