(1-isothiocyanatoethyl)benzene

• ChemBase ID: 85788
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: N(=C=S)C(c1ccccc1)C
• 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-phenethylisothiocyanate
• Synonyms: DL-alpha-Methylbenzylisothiocyanate; 1-Phenylethyl isothiocyanate

Database IDs

• CAS Number: 4478-92-6
• MDL Number: MFCD00022061
• PubChem SID: 162072904
• 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

Safety Information

• Storage Warning: Harmful