2,6-dibromo-3-chloro-4-methylaniline

• ChemBase ID: 7057
• Molecular Formular: C7H6Br2ClN
• Molecular Mass: 299.39024
• Monoisotopic Mass: 296.85555088
• SMILES: Nc1c(Br)c(Cl)c(C)cc1Br
• Canonical SMILES: Cc1cc(Br)c(c(c1Cl)Br)N
• InChI: InChI=1S/C7H6Br2ClN/c1-3-2-4(8)7(11)5(9)6(3)10/h2H,11H2,1H3
• InChIKey: XBSGYHXODZBFBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-3-chloro-4-methylaniline
• IUPAC Traditional name: 2,6-dibromo-3-chloro-4-methylaniline
• Synonyms: 2,6-dibromo-3-chloro-4-methylaniline; 3-Chloro-2,6-dibromo-4-methylaniline; 2,6-Dibromo-3-chloro-4-methylaniline; 3-Chloro-2,6-dibromo-p-toluidine; 3-Chloro-2,6-dibromo-4-methylaniline; 3-氯-2,6-二溴-4-甲基苯胺

Database IDs

• CAS Number: 84483-22-7
• MDL Number: MFCD00051580
• Beilstein Number: 9192964
• PubChem SID: 160970364
• PubChem CID: 145033

CALCULATED PROPERTIES

• Acid pKa: 19.365627
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7991753
• LogD (pH = 7.4): 3.7992897
• Log P: 3.7992911
• Molar Refractivity: 55.85 cm^3
• Polarizability: 21.091614 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78°C; 76-78°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 98%