4-bromo-2,5-difluoroaniline

• ChemBase ID: 6571
• Molecular Formular: C6H4BrF2N
• Molecular Mass: 208.0034664
• Monoisotopic Mass: 206.94951757
• SMILES: c1(c(cc(c(c1)N)F)Br)F
• Canonical SMILES: Nc1cc(F)c(cc1F)Br
• InChI: InChI=1S/C6H4BrF2N/c7-3-1-5(9)6(10)2-4(3)8/h1-2H,10H2
• InChIKey: XOYHFIQPPOJMFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,5-difluoroaniline
• IUPAC Traditional name: 4-bromo-2,5-difluoroaniline
• Synonyms: 4-Bromo-2,5-difluoroaniline; 4-Bromo-2,5-difluoroaniline 98%; 4-Bromo-2,5-difluoroaniline; 4-溴-2,5-二氟苯胺

Database IDs

• CAS Number: 112279-60-4
• EC Number: 000-000-0
• MDL Number: MFCD01861125
• Beilstein Number: 4741102
• PubChem SID: 160969878; 24882936
• PubChem CID: 2773285

CALCULATED PROPERTIES

• Acid pKa: 17.4834
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1984665
• LogD (pH = 7.4): 2.1984763
• Log P: 2.1984763
• Molar Refractivity: 38.814 cm^3
• Polarizability: 14.054748 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-75°C; 74-75°C; 74-78 °C(lit.)
• Hydrophobicity(logP): 2.292

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• European Hazard Symbols: Toxic (T); X
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36/37/38; 25-36/37/38
• Safety Statements: 26-36/37; 28-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 638412

Packaging
1, 5 g in glass bottle