1-bromo-4-[(1S)-1-isocyanatoethyl]benzene

• ChemBase ID: 302691
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: C[C@@H](c1ccc(cc1)Br)N=C=O
• Canonical SMILES: C[C@@H](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/t7-/m0/s1
• InChIKey: AKVAGWOVWQDTAF-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-[(1S)-1-isocyanatoethyl]benzene
• IUPAC Traditional name: 1-bromo-4-[(1S)-1-isocyanatoethyl]benzene
• Synonyms: (S)-(-)-1-(4-Bromophenyl)ethyl isocyanate; (S)-(-)-1-(4-溴苯基)乙基 异氰酸酯

Database IDs

• CAS Number: 149552-52-3
• EC Number: 000-000-0
• MDL Number: MFCD05664122

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

• Melting Point: 30-32°C
• Boiling Point: 145-147°C/7mm

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22-36/37/38-42
• Safety Statements: 22-26-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H331-H302-H315-H319-H335-H334
• GHS Precautionary statements: P285-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%