2,4,6-tribromo-3-methylaniline

• ChemBase ID: 295251
• Molecular Formular: C7H6Br3N
• Molecular Mass: 343.84124
• Monoisotopic Mass: 340.8050352
• SMILES: Cc1c(cc(c(c1Br)N)Br)Br
• Canonical SMILES: Cc1c(Br)cc(c(c1Br)N)Br
• InChI: InChI=1S/C7H6Br3N/c1-3-4(8)2-5(9)7(11)6(3)10/h2H,11H2,1H3
• InChIKey: KDZKZKWJNMBNAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-tribromo-3-methylaniline
• IUPAC Traditional name: 2,4,6-tribromo-3-methylaniline
• Synonyms: 2,4,6-Tribromo-3-methylaniline; 2,4,6-Tribromo-m-toluidine; 3-Methyl-2,4,6-tribromoaniline; 3-甲基-2,4,6-三溴苯胺

Database IDs

• CAS Number: 71642-16-5
• MDL Number: MFCD00014768
• Beilstein Number: 3252610
• PubChem SID: 180680782
• PubChem CID: 144499

CALCULATED PROPERTIES

• Acid pKa: 19.336708
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9638307
• LogD (pH = 7.4): 3.963997
• Log P: 3.963999
• Molar Refractivity: 58.668 cm^3
• Polarizability: 22.24839 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-102°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%