1-(5-fluoro-2-methoxyphenyl)ethan-1-one

• ChemBase ID: 33654
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: c1(C(=O)C)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(=O)C)F
• InChI: InChI=1S/C9H9FO2/c1-6(11)8-5-7(10)3-4-9(8)12-2/h3-5H,1-2H3
• InChIKey: CNVGMLMIQIPAFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoro-2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-fluoro-2-methoxyphenyl)ethanone
• Synonyms: 5'-Fluoro-2'-methoxyacetophenone; 5'-Fluoro-2'-methoxyacetophenone; 5'-Fluoro-2'-methoxyacetophenone 98%; 1-(5-Fluoro-2-methoxyphenyl)ethanone; 1-(5-Fluoro-2-methoxyphenyl)ethanone; 5′-Fluoro-2′-methoxyacetophenone; 5'-氟-2'-甲氧基苯乙酮; 1-(5-氟-2-甲氧苯基)乙酮; 5-氟-2-甲氧基苯乙酮

Database IDs

• CAS Number: 445-82-9
• MDL Number: MFCD00671763
• PubChem SID: 24885755; 160996961
• PubChem CID: 2737356

CALCULATED PROPERTIES

• Acid pKa: 15.368078
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.515924
• LogD (pH = 7.4): 1.515924
• Log P: 1.515924
• Molar Refractivity: 43.1404 cm^3
• Polarizability: 16.281454 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 1.188; 1.1880 g/mL at 25 °C
• Refractive Index: 1.5180; n20/D 1.5186
• Hydrophobicity(logP): 1.986

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41; 36/37/38
• Safety Statements: 26-37; 26-39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 99%
• Empirical Formula (Hill Notation): C9H9FO2

DETAILS

Sigma Aldrich - 683299

Packaging
1 g in glass bottle