2,4-dibromo-1-isocyanatobenzene

• ChemBase ID: 146057
• Molecular Formular: C7H3Br2NO
• Molecular Mass: 276.91282
• Monoisotopic Mass: 274.85813772
• SMILES: c1cc(c(cc1Br)Br)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1Br)Br
• InChI: InChI=1S/C7H3Br2NO/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
• InChIKey: CGEZHWIPFKRZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-1-isocyanatobenzene
• IUPAC Traditional name: 2,4-dibromo-1-isocyanatobenzene
• Synonyms: 2,4-Dibromophenyl isocyanate; 2,4-二溴异氰酸苯酯

Database IDs

• CAS Number: 55076-90-9
• EC Number: 000-000-0
• MDL Number: MFCD00037026
• Beilstein Number: 6501599
• PubChem SID: 24871580; 162240256
• PubChem CID: 4649127

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4203067
• LogD (pH = 7.4): 3.4203067
• Log P: 3.4203067
• Molar Refractivity: 50.3756 cm^3
• Polarizability: 18.67237 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-85 °C(lit.); 81-85°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 20/22-36/37/38-42
• Safety Statements: 22-26-36; 22-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P285-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: Br2C6H3NCO

DETAILS

Sigma Aldrich - 478830

Packaging
1 g in glass bottle