2-bromo-4-fluorophenyl acetate

• ChemBase ID: 134519
• Molecular Formular: C8H6BrFO2
• Molecular Mass: 233.0344432
• Monoisotopic Mass: 231.95351965
• SMILES: CC(=O)Oc1ccc(cc1Br)F
• Canonical SMILES: CC(=O)Oc1ccc(cc1Br)F
• InChI: InChI=1S/C8H6BrFO2/c1-5(11)12-8-3-2-6(10)4-7(8)9/h2-4H,1H3
• InChIKey: CJIWSSICZXCQSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluorophenyl acetate
• IUPAC Traditional name: 2-bromo-4-fluorophenyl acetate
• Synonyms: O-Acetyl-2-bromo-4-fluorophenol; 2-Bromo-4-fluorophenyl acetate; O-乙酰基-2-溴-4-氟苯酚; 2-溴-4-氟苯乙酸

Database IDs

• CAS Number: 480439-44-9
• MDL Number: MFCD04039958
• PubChem SID: 24880888; 162228795
• PubChem CID: 4196608

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4919612
• LogD (pH = 7.4): 2.4919612
• Log P: 2.4919612
• Molar Refractivity: 45.0296 cm^3
• Polarizability: 17.503046 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Boiling Point: 95 °C/4.2 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 1.572 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.514(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: H3CCO2C6H3(Br)F