1-ethoxy-3-isothiocyanatobenzene

• ChemBase ID: 284219
• Molecular Formular: C9H9NOS
• Molecular Mass: 179.23886
• Monoisotopic Mass: 179.04048491
• SMILES: C(=Nc1cc(OCC)ccc1)=S
• Canonical SMILES: CCOc1cccc(c1)N=C=S
• InChI: InChI=1S/C9H9NOS/c1-2-11-9-5-3-4-8(6-9)10-7-12/h3-6H,2H2,1H3
• InChIKey: QETAUIVXAOCKML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-3-isothiocyanatobenzene
• IUPAC Traditional name: 1-ethoxy-3-isothiocyanatobenzene
• Synonyms: 1-ethoxy-3-isothiocyanatobenzene

Database IDs

• MDL Number: MFCD07779374
• PubChem SID: 180669750
• PubChem CID: 23424490

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1942067
• LogD (pH = 7.4): 3.1942077
• Log P: 3.1942077
• Molar Refractivity: 54.3327 cm^3
• Polarizability: 20.391323 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.988

Product Information

• Purity: 95%