1-ethyl-3-isothiocyanatobenzene

• ChemBase ID: 7913
• Molecular Formular: C9H9NS
• Molecular Mass: 163.23946
• Monoisotopic Mass: 163.04557029
• SMILES: c1(cccc(c1)N=C=S)CC
• Canonical SMILES: S=C=Nc1cccc(c1)CC
• InChI: InChI=1S/C9H9NS/c1-2-8-4-3-5-9(6-8)10-7-11/h3-6H,2H2,1H3
• InChIKey: FRMFJQIVPNSSPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-isothiocyanatobenzene
• IUPAC Traditional name: 1-ethyl-3-isothiocyanatobenzene
• Synonyms: 3-Ethylphenyl isothiocyanate; 1-ethyl-3-isothiocyanatobenzene

Database IDs

• CAS Number: 19241-20-4
• MDL Number: MFCD00041084
• PubChem SID: 160971220
• PubChem CID: 140502

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9530594
• LogD (pH = 7.4): 3.953061
• Log P: 3.953061
• Molar Refractivity: 52.7631 cm^3
• Polarizability: 19.674091 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-116°C/7mm
• Density: 1.07
• Hydrophobicity(logP): 4.333

Safety Information

• Storage Warning: KEEP COLD, LACHRYMATOR, TOXIC
• TSCA Listed: false

Product Information

• Purity: 95%; 98%