1-ethoxy-2-isothiocyanatobenzene

• ChemBase ID: 8323
• Molecular Formular: C9H9NOS
• Molecular Mass: 179.23886
• Monoisotopic Mass: 179.04048491
• SMILES: C(=Nc1c(OCC)cccc1)=S
• Canonical SMILES: CCOc1ccccc1N=C=S
• InChI: InChI=1S/C9H9NOS/c1-2-11-9-6-4-3-5-8(9)10-7-12/h3-6H,2H2,1H3
• InChIKey: MAHMRCJOZYLGOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-2-isothiocyanatobenzene
• IUPAC Traditional name: 1-ethoxy-2-isothiocyanatobenzene
• Synonyms: 2-Ethoxyphenyl isothiocyanate

Database IDs

• CAS Number: 23163-84-0
• MDL Number: MFCD00046793
• PubChem SID: 160971630
• PubChem CID: 123407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1942072
• LogD (pH = 7.4): 3.1942077
• Log P: 3.1942077
• Molar Refractivity: 54.3327 cm^3
• Polarizability: 20.393642 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 223-225°C
• Density: 1.14

Safety Information

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

Product Information

• Purity: 98%