[(1S)-1-isothiocyanatoethyl]benzene

• ChemBase ID: 157794
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: C[C@@H](c1ccccc1)N=C=S
• Canonical SMILES: C[C@@H](c1ccccc1)N=C=S
• InChI: InChI=1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3/t8-/m0/s1
• InChIKey: QQCJPTVZIZVKEZ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S)-1-isothiocyanatoethyl]benzene
• IUPAC Traditional name: [(1S)-1-isothiocyanatoethyl]benzene
• Synonyms: (S)-(+)-1-Phenylethyl isothiocyanate; (S)-(+)-α-Methylbenzyl isothiocyanate; (S)-(+)-1-Phenylethyl isothiocyanate; (S)-(+)-1-异硫氰酸苯乙酯; (S)-(+)-异硫氰酸α-甲基苄酯; (S)-(+)-1-苯乙基硫代异氰酸酯

Database IDs

• CAS Number: 24277-43-8
• MDL Number: MFCD02093279
• Beilstein Number: 6476424
• PubChem SID: 162251931; 24886834
• PubChem CID: 737164

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2106981
• LogD (pH = 7.4): 3.2106981
• Log P: 3.2106981
• Molar Refractivity: 50.3605 cm^3
• Polarizability: 19.775917 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: very deep yellow
• Boiling Point: 132-133°C/20mm
• Flash Point: 103°C(217°F); 150.8 °F; 66 °C
• Density: 1.060
• Refractive Index: 1.5810
• Optical Rotation: +17 (c=10 in chloroform)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• German water hazard class: 3
• 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
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0%; ≥99.0% (sum of enantiomers, GC); 97%
• Grade: for chiral derivatization
• Optical Purity: enantiomeric ratio: ≥98:2 (GC)
• Empirical Formula (Hill Notation): C9H9NS