(1-isothiocyanatoethyl)benzene

• ChemBase ID: 101922
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: C(=NC(c1ccccc1)C)=S
• Canonical SMILES: CC(c1ccccc1)N=C=S
• InChI: InChI=1S/C9H9NS/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6,8H,1H3
• InChIKey: QQCJPTVZIZVKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-isothiocyanatoethyl)benzene
• IUPAC Traditional name: (1-isothiocyanatoethyl)benzene; 1-phenethylisothiocyanate
• Synonyms: DL-alpha-Methylbenzyl isothiocyanate; (±)-1-Phenylethyl isothiocyanate; 1-phenylethyl isothiocyanate; (1-isothiocyanatoethyl)benzene; (+/-)-1-苯乙基硫代异氰酸酯

Database IDs

• CAS Number: 4478-92-6; 24277-44-9
• EC Number: 000-000-0
• MDL Number: MFCD00022061
• Beilstein Number: 2207685
• PubChem SID: 162088454
• PubChem CID: 20559

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

• Boiling Point: 132-133°C/20mm
• Flash Point: 103°C(217°F)
• Density: 1.060
• Refractive Index: 1.5810
• Hydrophobicity(logP): 3.513

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: NX8800000
• 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: 95%; 97%
• Classification: Derivatives & analogs of Natural Compounds