5-bromo-2-fluorobenzaldehyde

• ChemBase ID: 6896
• Molecular Formular: C7H4BrFO
• Molecular Mass: 203.0084632
• Monoisotopic Mass: 201.94295497
• SMILES: O=Cc1c(ccc(c1)Br)F
• Canonical SMILES: O=Cc1cc(Br)ccc1F
• InChI: InChI=1S/C7H4BrFO/c8-6-1-2-7(9)5(3-6)4-10/h1-4H
• InChIKey: MMFGGDVQLQQQRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-fluorobenzaldehyde
• IUPAC Traditional name: 5-bromo-2-fluorobenzaldehyde
• Synonyms: 5-Bromo-2-fluorobenzaldehyde; 5-Bromo-2-fluorobenzaldehyde; 2-Fluoro-5-bromobenzaldehyde; 2-Fluoro-5-bromobenzaldehyde; 3-Bromo-6-fluorobenzaldehyde; 5-Bromo-2-fluorobenzaldehyde 98%; 5-溴-2-氟苯甲醛

Database IDs

• CAS Number: 93777-26-5
• EC Number: 298-056-6
• MDL Number: MFCD00070755
• Beilstein Number: 7632798
• PubChem SID: 24877622; 160970203
• PubChem CID: 736327

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5972028
• LogD (pH = 7.4): 2.5972028
• Log P: 2.5972028
• Molar Refractivity: 40.4812 cm^3
• Polarizability: 14.921654 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23°C
• Boiling Point: 230 °C(lit.); 230°C; 230°C
• Flash Point: 109 °C; 109°C; 109°C(228°F); 228.2 °F
• Density: 1.71; 1.71 g/mL at 25 °C(lit.); 1.710
• Refractive Index: 1.57; 1.5700; n20/D 1.57(lit.)

Safety Information

• Storage Condition: Store at 2-8°C
• Storage Warning: Air Sensitive; IRRITANT; Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC6H3(F)CHO

DETAILS

Apollo Scientific Ltd - PC1399G

Store at 2-8°C

Sigma Aldrich - 528870

Packaging
25 g in glass bottle

Toronto Research Chemicals - B684525

5-Bromo-2-fluorobenzaldehyde is used for the preparation of benzimidazole derivatives as inhibitors of leukotriene production.

REFERENCES

• Werz, et al.: Expert. Opin. Ther. Patents, 15, 505 (2005)