4-bromo-1-isocyanato-2-methylbenzene

• ChemBase ID: 77598
• Molecular Formular: C8H6BrNO
• Molecular Mass: 212.04334
• Monoisotopic Mass: 210.96327582
• SMILES: Brc1cc(c(cc1)N=C=O)C
• Canonical SMILES: O=C=Nc1ccc(cc1C)Br
• InChI: InChI=1S/C8H6BrNO/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
• InChIKey: NXAYRHQYINQHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-isocyanato-2-methylbenzene
• IUPAC Traditional name: 4-bromo-1-isocyanato-2-methylbenzene
• Synonyms: 5-Bromo-2-isocyanatotoluene; 4-Bromo-2-methylphenyl isocyanate

Database IDs

• CAS Number: 1591-98-6
• MDL Number: MFCD00037039
• PubChem SID: 162042470
• PubChem CID: 2735594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1649754
• LogD (pH = 7.4): 3.1649754
• Log P: 3.1649754
• Molar Refractivity: 47.794 cm^3
• Polarizability: 17.272873 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-50°C
• Flash Point: 113°C

Safety Information

• Storage Warning: Harmful/Lachrymatory/Keep Cold/Store under Argon