4-bromo-2-fluorobenzaldehyde

• ChemBase ID: 6866
• Molecular Formular: C7H4BrFO
• Molecular Mass: 203.0084632
• Monoisotopic Mass: 201.94295497
• SMILES: O=Cc1c(cc(cc1)Br)F
• Canonical SMILES: O=Cc1ccc(cc1F)Br
• InChI: InChI=1S/C7H4BrFO/c8-6-2-1-5(4-10)7(9)3-6/h1-4H
• InChIKey: UPCARQPLANFGQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluorobenzaldehyde
• IUPAC Traditional name: 4-bromo-2-fluorobenzaldehyde
• Synonyms: 4-Bromo-2-fluorobenzaldehyde; 4-Bromo-2-fluorobenzaldehyde; 2-Fluoro-4-bromobenzaldehyde; 2-Fluoro-4-bromobenzaldehyde; 4-Bromo-2-fluorobenzaldehyde 98%; 4-溴-2-氟苯甲醛

Database IDs

• CAS Number: 57848-46-1
• EC Number: 000-000-0
• MDL Number: MFCD00143261
• Beilstein Number: 7700208
• PubChem SID: 24870257; 160970173
• PubChem CID: 143517

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: 14.921637 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-62 °C(lit.); 58-64°C; 59 - 64°C; 59-63°C; 60-62°C
• Boiling Point: 42°C/19mm; 42°C/19mm
• Hydrophobicity(logP): 2.667

Safety Information

• Storage Warning: Air Sensitive; IRRITANT, AIR SENSITIVE; Irritant/Light Sensitive/Air Sensitive/Store under Argon
• 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%; 97%
• Linear Formula: BrC6H3(F)CHO

DETAILS

Sigma Aldrich - 465232

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - B684520

4-Bromo-2-fluorobenzaldehyde is used in the synthesis of Nigeglanine hydrobromide.

REFERENCES

• Patel, M., et al.: Bioorg. Med. Chem. Lett., 9, 3217 (1999)
• Liu, Y., et al.: Chem. Pharm. Bull., 52, 454 (1999)
• Goodman, K., et al.: J. Med. Chem., 50, 6 (1999)