4-bromo-2,6-difluoroaniline

• ChemBase ID: 6594
• Molecular Formular: C6H4BrF2N
• Molecular Mass: 208.0034664
• Monoisotopic Mass: 206.94951757
• SMILES: Nc1c(F)cc(cc1F)Br
• Canonical SMILES: Brc1cc(F)c(c(c1)F)N
• InChI: InChI=1S/C6H4BrF2N/c7-3-1-4(8)6(10)5(9)2-3/h1-2H,10H2
• InChIKey: BFQSQUAVMNHOEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-difluoroaniline
• IUPAC Traditional name: 4-bromo-2,6-difluoroaniline
• Synonyms: 4-Bromo-2,6-difluoroaniline; 4-Bromo-2,6-difluoroaniline; 4-溴-2,6-二氟苯胺

Database IDs

• CAS Number: 67567-26-4
• MDL Number: MFCD00013389
• PubChem SID: 160969901; 24859699
• PubChem CID: 610191

CALCULATED PROPERTIES

• Acid pKa: 14.551702
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1984735
• LogD (pH = 7.4): 2.1984763
• Log P: 2.1984763
• Molar Refractivity: 38.814 cm^3
• Polarizability: 14.049332 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C; 63-65 °C(lit.); 63-65°C; 63-65°C
• Hydrophobicity(logP): 2.316

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: BrC6H2(F)2NH2

DETAILS

Sigma Aldrich - 327867

Packaging
1, 5 g in glass bottle