2-(4-fluorophenyl)acetyl chloride

• ChemBase ID: 8344
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: c1c(ccc(c1)CC(=O)Cl)F
• Canonical SMILES: ClC(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C8H6ClFO/c9-8(11)5-6-1-3-7(10)4-2-6/h1-4H,5H2
• InChIKey: SIOJFYRPBYGHOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)acetyl chloride
• IUPAC Traditional name: 2-(4-fluorophenyl)acetyl chloride
• Synonyms: 2-(4-Fluorophenyl)ethanoyl chloride; 4-Fluorophenylacetyl chloride; 4-Fluorophenylacetyl chloride; 对氟苯乙酰氯

Database IDs

• CAS Number: 459-04-1
• EC Number: 000-000-0
• MDL Number: MFCD00674181
• Beilstein Number: 972148
• PubChem SID: 24870372; 160971651
• PubChem CID: 3744988

CALCULATED PROPERTIES

• Acid pKa: 14.975607
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2870257
• LogD (pH = 7.4): 2.2870257
• Log P: 2.2870257
• Molar Refractivity: 41.4405 cm^3
• Polarizability: 15.674861 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60 °C/8 mmHg(lit.); 60°C/8mm; 60°C/8mm
• Flash Point: 107 °C; 107°C; 107°C(224°F); 224.6 °F
• Density: 1.259; 1.259 g/mL at 25 °C(lit.)
• Refractive Index: 1.512; 1.5120; n20/D 1.512(lit.)

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Keep Cold/Store under Argon; IRRITANT, MOISTURE SENSITIVE, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-27-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3265 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: FC6H4CH2COCl

DETAILS

Sigma Aldrich - 466956

Packaging
1, 5 g in glass bottle
Application
A useful pharmaceutical intermediate.1,2,3