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

• ChemBase ID: 302666
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: C[C@@H](c1ccc(cc1)Cl)N=C=O
• Canonical SMILES: C[C@@H](c1ccc(cc1)Cl)N=C=O
• InChI: InChI=1S/C9H8ClNO/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3/t7-/m0/s1
• InChIKey: MDGZWQDRYKKTOB-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 745783-72-6
• MDL Number: MFCD05664072

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7024734
• LogD (pH = 7.4): 2.7024734
• Log P: 2.7024734
• Molar Refractivity: 47.1744 cm^3
• Polarizability: 18.217651 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5360

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: P285-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: tech. 90%