2,4-dibromo-5-(trifluoromethyl)aniline

• ChemBase ID: 45200
• Molecular Formular: C7H4Br2F3N
• Molecular Mass: 318.9165696
• Monoisotopic Mass: 316.86625779
• SMILES: c1(C(F)(F)F)c(cc(c(c1)N)Br)Br
• Canonical SMILES: Brc1cc(Br)c(cc1C(F)(F)F)N
• InChI: InChI=1S/C7H4Br2F3N/c8-4-2-5(9)6(13)1-3(4)7(10,11)12/h1-2H,13H2
• InChIKey: LHDNHSKFNNUECM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2,4-dibromo-5-(trifluoromethyl)aniline
• Synonyms: 2,4-Dibromo-5-(trifluoromethyl)aniline

Database IDs

• CAS Number: 24115-24-0
• MDL Number: MFCD12547852
• PubChem SID: 162049963
• PubChem CID: 12223978

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5595777
• LogD (pH = 7.4): 3.5596724
• Log P: 3.5596735
• Molar Refractivity: 51.9777 cm^3
• Polarizability: 19.08375 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C; LMS°

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%