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

• ChemBase ID: 302690
• Molecular Formular: C9H8BrNS
• Molecular Mass: 242.13552
• Monoisotopic Mass: 240.95608226
• SMILES: C[C@@H](c1ccc(cc1)Br)N=C=S
• Canonical SMILES: C[C@@H](c1ccc(cc1)Br)N=C=S
• InChI: InChI=1S/C9H8BrNS/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3/t7-/m0/s1
• InChIKey: YSTNXBHZXWCFQE-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-[(1S)-1-isothiocyanatoethyl]benzene
• IUPAC Traditional name: 1-bromo-4-[(1S)-1-isothiocyanatoethyl]benzene
• Synonyms: (S)-(+)-1-(4-Bromophenyl)ethyl isothiocyanate; (S)-(+)-1-(4-溴苯基)乙基 硫代异氰酸酯

Database IDs

• CAS Number: 745784-02-5
• MDL Number: MFCD05664120

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9794507
• LogD (pH = 7.4): 3.9794507
• Log P: 3.9794507
• Molar Refractivity: 57.9833 cm^3
• Polarizability: 22.42714 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.440
• Refractive Index: 1.6160

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 20/21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H331-H302-H312-H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%