2,6-dibromoaniline

• ChemBase ID: 79638
• Molecular Formular: C6H5Br2N
• Molecular Mass: 250.9186
• Monoisotopic Mass: 248.87887317
• SMILES: Nc1c(cccc1Br)Br
• Canonical SMILES: Brc1cccc(c1N)Br
• InChI: InChI=1S/C6H5Br2N/c7-4-2-1-3-5(8)6(4)9/h1-3H,9H2
• InChIKey: XIRRDAWDNHRRLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromoaniline
• IUPAC Traditional name: 2,6-dibromoaniline
• Synonyms: 2,6-Dibromoaniline; 2,6-Dibromoaniline; 2,6-二溴苯胺

Database IDs

• CAS Number: 608-30-0
• EC Number: 210-158-4
• MDL Number: MFCD00007638
• Beilstein Number: 2207094
• PubChem SID: 162044401; 24893789; 24860625
• PubChem CID: 69098

CALCULATED PROPERTIES

• Acid pKa: 19.37949
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6816478
• LogD (pH = 7.4): 2.6818228
• Log P: 2.6818252
• Molar Refractivity: 46.004 cm^3
• Polarizability: 17.362457 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-83°C; 79-83°C; 80 - 82°C; 80-82 °C(lit.); 80-83 °C
• Boiling Point: 262-264 °C(lit.); 262-264°C; 262-264°C
• Hydrophobicity(logP): 3.069

Safety Information

• Storage Warning: Toxic/Light Sensitive/Keep Cold
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H311-H302-H332-H315-H319-H335; H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 95%; 97%
• Grade: purum
• Linear Formula: Br2C6H3NH2

DETAILS

Sigma Aldrich - D38804

Packaging
10 g in glass bottle