2-bromo-4,6-difluoroaniline

• ChemBase ID: 6591
• Molecular Formular: C6H4BrF2N
• Molecular Mass: 208.0034664
• Monoisotopic Mass: 206.94951757
• SMILES: c1(c(cc(cc1F)F)Br)N
• Canonical SMILES: Fc1cc(F)c(c(c1)Br)N
• InChI: InChI=1S/C6H4BrF2N/c7-4-1-3(8)2-5(9)6(4)10/h1-2H,10H2
• InChIKey: WUJKFVGKLTWVSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4,6-difluoroaniline
• IUPAC Traditional name: 2-bromo-4,6-difluoroaniline
• Synonyms: 2-Bromo-4,6-difluoroaniline; 2-Bromo-4,6-difluorobenzenamine; 2-Bromo-4,6-difluoroaniline; 2-Bromo-4,6-difluoroaniline 98%; 2,4-二氟-6-溴苯胺; 2-溴-4,6-二氟苯胺

Database IDs

• CAS Number: 444-14-4
• EC Number: 429-430-0
• MDL Number: MFCD00009639
• Beilstein Number: 2718139
• PubChem SID: 160969898; 24857920
• PubChem CID: 136285

CALCULATED PROPERTIES

• Acid pKa: 17.006516
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.198465
• LogD (pH = 7.4): 2.1984763
• Log P: 2.1984763
• Molar Refractivity: 38.814 cm^3
• Polarizability: 14.052472 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42°C; 41 - 43°C; 41-42 °C(lit.); 41-42°C
• Flash Point: 177.8 °F; 80°C; 81 °C
• Hydrophobicity(logP): 2.446

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 1325; UN3077
• German water hazard class: 3
• Hazard Class: 4.1; 9
• Packing Group: 2; III
• Risk Statements: 20/21/22-36/37/38; 22-51/53
• Safety Statements: 25-61; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H315-H319-H332-H335; H301-H411-H401
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338; P273-P264-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1325 4.1/PG 2

Product Information

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

DETAILS

Sigma Aldrich - 297690

Packaging
10 g in glass bottle