1-(3-fluorophenyl)ethan-1-one

• ChemBase ID: 7759
• Molecular Formular: C8H7FO
• Molecular Mass: 138.1389832
• Monoisotopic Mass: 138.04809306
• SMILES: c1cc(cc(c1)C(=O)C)F
• Canonical SMILES: Fc1cccc(c1)C(=O)C
• InChI: InChI=1S/C8H7FO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
• InChIKey: HCEKGPAHZCYRBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)ethan-1-one
• IUPAC Traditional name: M-fluoroacetophenone
• Synonyms: 3′-Fluoroacetophenone; 3'-Fluoroacetophenone; 1-(3-Fluorophenyl)ethanone; 1-(3-Fluorophenyl)ethan-1-one; 3'-Fluoroacetophenone 99%; 3'-Fluoroacetophenone; m-FLUOROACETOPHENONE; 1-(3-fluorophenyl)ethan-1-one; 间氟苯乙酮; 3'-氟苯乙酮

Database IDs

• CAS Number: 455-36-7
• EC Number: 207-245-4
• MDL Number: MFCD00000338
• Beilstein Number: 907041
• PubChem SID: 160971066; 24853120
• PubChem CID: 9967

CALCULATED PROPERTIES

• Acid pKa: 15.86008
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6735953
• LogD (pH = 7.4): 1.6735953
• Log P: 1.6735953
• Molar Refractivity: 36.6772 cm^3
• Polarizability: 13.732256 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -3°C; -3°C
• Boiling Point: 80-81°C/9mm; 81 °C/9 mmHg(lit.); 81°C/9mm
• Flash Point: 177.8 °F; 80°C; 80°C(176°F); 81 °C
• Density: 1.126; 1.126 g/mL at 25 °C(lit.); 1.13; 1.130; 1.14 g/cm^3
• Refractive Index: 1.509; 1.5090; n20/D 1.509(lit.)
• Hydrophobicity(logP): 1.8

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%; 98+%; 99%
• Linear Formula: FC6H4COCH3

DETAILS

MP Biomedicals - 02158068

1 ml = approx. 1.14 g

MP Biomedicals - 05203838

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 219347

Packaging
5 g in glass bottle