4-bromo-2,3,5,6-tetrafluoroaniline

• ChemBase ID: 6497
• Molecular Formular: C6H2BrF4N
• Molecular Mass: 243.9843928
• Monoisotopic Mass: 242.93067395
• SMILES: Brc1c(F)c(F)c(c(c1F)F)N
• Canonical SMILES: Nc1c(F)c(F)c(c(c1F)F)Br
• InChI: InChI=1S/C6H2BrF4N/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H2
• InChIKey: LZUYSMHNMFCPBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3,5,6-tetrafluoroaniline
• IUPAC Traditional name: 4-bromo-2,3,5,6-tetrafluoroaniline
• Synonyms: 4-Bromo-2,3,5,6-tetrafluoroaniline; 4-Bromo-2,3,5,6-tetrafluoroaniline 98%; 4-Bromo-2,3,5,6-tetrafluoroaniline; 4-溴-2,3,5,6-四氟苯胺

Database IDs

• CAS Number: 1998-66-9
• MDL Number: MFCD00012144
• PubChem SID: 24858135; 160969804
• PubChem CID: 618671

CALCULATED PROPERTIES

• Acid pKa: 12.722547
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4838803
• LogD (pH = 7.4): 2.4838784
• Log P: 2.4838803
• Molar Refractivity: 39.2468 cm^3
• Polarizability: 14.041834 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59-61 °C(lit.); 59-61°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; 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: BrC6F4NH2

DETAILS

Sigma Aldrich - 303631

Packaging
5 g in glass bottle