2,4-dibromo-6-(trifluoromethyl)aniline

• ChemBase ID: 8712
• Molecular Formular: C7H4Br2F3N
• Molecular Mass: 318.9165696
• Monoisotopic Mass: 316.86625779
• SMILES: c1(cc(cc(c1N)Br)Br)C(F)(F)F
• Canonical SMILES: Brc1cc(Br)c(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H4Br2F3N/c8-3-1-4(7(10,11)12)6(13)5(9)2-3/h1-2H,13H2
• InChIKey: ZYBKXMTWWFTYKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-6-(trifluoromethyl)aniline
• IUPAC Traditional name: 2,4-dibromo-6-(trifluoromethyl)aniline
• Synonyms: 2,4-Dibromo-6-(trifluoromethyl)aniline; 2-Amino-3,5-dibromobenzotrifluoride; 2,4-Dibromo-6-(trifluoromethyl)aniline 97%; 2,4-Dibromo-6-(trifluoromethyl)aniline; 2-氨基-3,5-二溴三氟甲苯

Database IDs

• CAS Number: 71757-14-7
• MDL Number: MFCD00178769
• PubChem SID: 160972019
• PubChem CID: 737213

CALCULATED PROPERTIES

• Acid pKa: 17.888008
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5596623
• LogD (pH = 7.4): 3.5596735
• Log P: 3.5596735
• Molar Refractivity: 51.9777 cm^3
• Polarizability: 19.083242 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-43°C
• Boiling Point: 57-59°C/0.7mm; 58°C/0.7mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%