1,3-dibromo-2-isocyanato-5-(propan-2-yl)benzene

• ChemBase ID: 73966
• Molecular Formular: C10H9Br2NO
• Molecular Mass: 318.99256
• Monoisotopic Mass: 316.90508791
• SMILES: Brc1cc(cc(c1N=C=O)Br)C(C)C
• Canonical SMILES: CC(c1cc(Br)c(c(c1)Br)N=C=O)C
• InChI: InChI=1S/C10H9Br2NO/c1-6(2)7-3-8(11)10(13-5-14)9(12)4-7/h3-4,6H,1-2H3
• InChIKey: AIQYHXAROYBPBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dibromo-2-isocyanato-5-(propan-2-yl)benzene
• IUPAC Traditional name: 1,3-dibromo-2-isocyanato-5-isopropylbenzene
• Synonyms: 2,6-Dibromo-4-isopropylphenyl isocyanate

Database IDs

• CAS Number: 306935-84-2
• MDL Number: MFCD00832699
• PubChem SID: 162038885
• PubChem CID: 2735945

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6653156
• LogD (pH = 7.4): 4.6653156
• Log P: 4.6653156
• Molar Refractivity: 64.5664 cm^3
• Polarizability: 23.942394 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Keep Cold

Product Information

• Purity: 97%