4-bromo-2-iodoaniline

• ChemBase ID: 89802
• Molecular Formular: C6H5BrIN
• Molecular Mass: 297.91907
• Monoisotopic Mass: 296.86500917
• SMILES: Nc1c(cc(cc1)Br)I
• Canonical SMILES: Brc1ccc(c(c1)I)N
• InChI: InChI=1S/C6H5BrIN/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
• InChIKey: HHTYEQWCHQEJNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-iodoaniline
• IUPAC Traditional name: 4-bromo-2-iodoaniline
• Synonyms: 4-Bromo-2-iodoaniline; 4-Bromo-2-iodoaniline; 4-溴-2-碘苯胺

Database IDs

• CAS Number: 66416-72-6
• MDL Number: MFCD02093764
• PubChem SID: 24874329; 162076658
• PubChem CID: 823934

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8411353
• LogD (pH = 7.4): 2.842006
• Log P: 2.842017
• Molar Refractivity: 51.7437 cm^3
• Polarizability: 19.746355 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-72 °C(lit.); 69-72°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-37/38-41-51/53
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335-H411
• GHS Precautionary statements: P261-P273-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95+%; 97%
• Linear Formula: BrC6H3(I)NH2

DETAILS

Sigma Aldrich - 523267

Packaging
5 g in glass bottle