1-bromo-4-(1-isocyanatoethyl)benzene

• ChemBase ID: 302256
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: CC(c1ccc(cc1)Br)N=C=O
• Canonical SMILES: CC(c1ccc(cc1)Br)N=C=O
• InChI: InChI=1S/C9H8BrNO/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3
• InChIKey: AKVAGWOVWQDTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(1-isocyanatoethyl)benzene
• IUPAC Traditional name: 1-bromo-4-(1-isocyanatoethyl)benzene
• Synonyms: 4-Bromo-alpha-methylbenzyl isocyanate; (±)-1-(4-Bromophenyl)ethyl isocyanate; (±)-1-(4-溴苯基)乙基异氰酸酯

Database IDs

• CAS Number: 207974-15-0
• EC Number: 000-000-0
• MDL Number: MFCD00041411

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8671813
• LogD (pH = 7.4): 2.8671813
• Log P: 2.8671813
• Molar Refractivity: 49.9924 cm^3
• Polarizability: 19.170017 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145-147°C/7mm
• Refractive Index: 1.5565

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X
• UN Number: UN2206
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38-42
• Safety Statements: 23-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P260-P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%