2-bromo-1-(4-fluorophenyl)ethan-1-one

• ChemBase ID: 6435
• Molecular Formular: C8H6BrFO
• Molecular Mass: 217.0350432
• Monoisotopic Mass: 215.95860503
• SMILES: C(C(=O)c1ccc(cc1)F)Br
• Canonical SMILES: BrCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C8H6BrFO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
• InChIKey: ZJFWCELATJMDNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-fluorophenyl)ethanone
• Synonyms: 2-Bromo-1-(4-fluorophenyl)ethanone; 2-Bromo-4'-fluoroacetophenone; ω-Bromo-4-fluoroacetophenone; 4-Fluorophenacyl bromide; 2-Bromo-4′-fluoroacetophenone; 2-Bromo-4'-fluoroacetophenone; 2-Bromo-1-(4-fluorophenyl)ethan-1-one; 4-Fluorophenacyl bromide 97%; alpha-Bromo-4-fluoroacetophenone; 2-Bromo-4'-fluoroacetophenone; 2-bromo-1-(4-fluorophenyl)ethan-1-one; ω-溴-4-氟苯乙酮; 4-氟苯甲酰甲基溴; 2-溴-4′-氟苯乙酮; 2-溴-4'-氟苯乙酮

Database IDs

• CAS Number: 403-29-2
• EC Number: 206-955-1
• MDL Number: MFCD00040830
• Beilstein Number: 637863
• PubChem SID: 160969742; 24864281
• PubChem CID: 96749

CALCULATED PROPERTIES

• Acid pKa: 15.553182
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3964343
• LogD (pH = 7.4): 2.3964343
• Log P: 2.3964343
• Molar Refractivity: 44.4139 cm^3
• Polarizability: 16.621881 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-49°C; 45-49°C; 47-49 °C(lit.); 48 - 50°C; 48-50°C
• Boiling Point: 150 °C/12 mmHg(lit.); 150°C/12mm; 150°C/12mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 2.053

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Light Sensitive/Keep Cold/Moisture Sensitive/Store under Argon; IRRITANT, LACHRYMATOR
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36/37/39-45; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-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 3261 8/PG 2

Pharmacology Properties

• Gene Information: human ... PTPN6(5777)

Product Information

• Purity: 95%; 97%
• Linear Formula: FC6H4COCH2Br

DETAILS

Apollo Scientific Ltd - PC4060

Intermediate for preparation of 1,2-diarylcyclopentenolcyclooxygenase inhibitors: J.Med.Chem.,37,3878,1994.

Sigma Aldrich - 389390

Packaging
5, 25 g in glass bottle