6-bromo-2,3,4-trifluoroaniline

• ChemBase ID: 11863
• Molecular Formular: C6H3BrF3N
• Molecular Mass: 225.9939296
• Monoisotopic Mass: 224.94009576
• SMILES: c1c(c(c(c(c1Br)N)F)F)F
• Canonical SMILES: Brc1cc(F)c(c(c1N)F)F
• InChI: InChI=1S/C6H3BrF3N/c7-2-1-3(8)4(9)5(10)6(2)11/h1H,11H2
• InChIKey: AKJNEERVRJOBPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,3,4-trifluoroaniline
• IUPAC Traditional name: 6-bromo-2,3,4-trifluoroaniline
• Synonyms: 6-Bromo-2,3,4-trifluoroaniline 98%; 6-Bromo-2,3,4-trifluoroaniline; 2-Bromo-4,5,6-trifluoroaniline; 2-溴-4,5,6-三氟苯胺

Database IDs

• CAS Number: 122375-82-0
• MDL Number: MFCD00013388
• PubChem SID: 24859758; 160975170
• PubChem CID: 688120

CALCULATED PROPERTIES

• Acid pKa: 16.01975
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3411756
• LogD (pH = 7.4): 2.3411782
• Log P: 2.3411782
• Molar Refractivity: 39.0304 cm^3
• Polarizability: 14.021171 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58-60 °C(lit.); 58-60°C

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: BrC6H(F)3NH2

DETAILS

Sigma Aldrich - 328944

Packaging
1 g in glass bottle