5-bromo-2,4-difluoroaniline

• ChemBase ID: 11841
• Molecular Formular: C6H4BrF2N
• Molecular Mass: 208.0034664
• Monoisotopic Mass: 206.94951757
• SMILES: c1(c(cc(c(c1)N)F)F)Br
• Canonical SMILES: Nc1cc(Br)c(cc1F)F
• InChI: InChI=1S/C6H4BrF2N/c7-3-1-6(10)5(9)2-4(3)8/h1-2H,10H2
• InChIKey: FQZCUAASVCIWSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,4-difluoroaniline
• IUPAC Traditional name: 5-bromo-2,4-difluoroaniline
• Synonyms: 5-Bromo-2,4-difluoroaniline; 5-Bromo-2,4-difluoroaniline 99%; 5-Bromo-2,4-difluoroaniline; 5-Bromo-2,4-difluoro-phenylamine; 5-溴-2,4-二氟苯胺

Database IDs

• CAS Number: 452-92-6
• MDL Number: MFCD03426368
• PubChem SID: 160975148; 24884197
• PubChem CID: 2783295

CALCULATED PROPERTIES

• Acid pKa: 18.72695
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1984506
• LogD (pH = 7.4): 2.198476
• Log P: 2.1984763
• Molar Refractivity: 38.814 cm^3
• Polarizability: 14.054275 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-26°C; 25-29 °C(lit.); 25-29°C
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: IRRITANT; Toxic/Keep Cold/Store under Argon
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%; 98%
• Linear Formula: BrC6H2(F)2NH2

DETAILS

Sigma Aldrich - 656372

Packaging
5, 25 g in glass bottle