2-bromo-6-fluoroaniline

• ChemBase ID: 15078
• Molecular Formular: C6H5BrFN
• Molecular Mass: 190.0130032
• Monoisotopic Mass: 188.95893939
• SMILES: c1ccc(c(c1F)N)Br
• Canonical SMILES: Nc1c(F)cccc1Br
• InChI: InChI=1S/C6H5BrFN/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2
• InChIKey: ALZFPYUPNVLVQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-fluoroaniline
• IUPAC Traditional name: 2-bromo-6-fluoroaniline
• Synonyms: 2-Bromo-6-fluoroaniline; 2-Bromo-6-fluoroaniline; 2-Bromo-6-fluorobenzenamine; 2-溴-6-氟苯胺

Database IDs

• CAS Number: 65896-11-9
• MDL Number: MFCD01310982
• Beilstein Number: 8541957
• PubChem SID: 24846340; 160978385
• PubChem CID: 2782940

CALCULATED PROPERTIES

• Molar Refractivity: 38.5976 cm^3
• Polarizability: 14.12942 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 16.848719
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0557444
• LogD (pH = 7.4): 2.055774
• Log P: 2.0557745

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Pale Orange Oil
• Density: 1.674; 1.674 g/mL at 20 °C(lit.)
• Refractive Index: 1.5820; n20/D 1.582(lit.)
• Hydrophobicity(logP): 2.197

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319
• 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

Product Information

• Purity: ≥98.0% (GC); 95%; 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C6H5BrFN

DETAILS

Toronto Research Chemicals - B684380

Used for preparation of cycloalkylated benzothiadiazine derivatives and their use as AMPA receptor modulators.

REFERENCES

• Whitehead, C., et al.: J. Org. Chem., 27 (1962)
• Phillips, D., et al.: Bioorg. Med. Chem., 10 (1962)