2,4-dibromo-N-methylaniline

• ChemBase ID: 141026
• Molecular Formular: C7H7Br2N
• Molecular Mass: 264.94518
• Monoisotopic Mass: 262.89452323
• SMILES: CNc1ccc(cc1Br)Br
• Canonical SMILES: CNc1ccc(cc1Br)Br
• InChI: InChI=1S/C7H7Br2N/c1-10-7-3-2-5(8)4-6(7)9/h2-4,10H,1H3
• InChIKey: JZKJYNKHXCSGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-N-methylaniline
• IUPAC Traditional name: 2,4-dibromo-N-methylaniline
• Synonyms: N-Methyl-2,4-dibromoaniline; 2,4-Dibromo-N-methylaniline; N-甲基-2,4-二溴苯胺; 2,4-二溴-N-甲基苯胺

Database IDs

• CAS Number: 73557-58-1
• MDL Number: MFCD08276870
• PubChem SID: 162235262; 24884772
• PubChem CID: 11129197

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9780247
• LogD (pH = 7.4): 2.9834595
• Log P: 2.983529
• Molar Refractivity: 51.4974 cm^3
• Polarizability: 19.134094 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-48 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H7Br2N

DETAILS

Sigma Aldrich - 665886

Packaging
1, 5 g in glass bottle