1-ethoxy-4-isothiocyanatobenzene

• ChemBase ID: 12629
• Molecular Formular: C9H9NOS
• Molecular Mass: 179.23886
• Monoisotopic Mass: 179.04048491
• SMILES: c1c(ccc(c1)OCC)N=C=S
• Canonical SMILES: CCOc1ccc(cc1)N=C=S
• InChI: InChI=1S/C9H9NOS/c1-2-11-9-5-3-8(4-6-9)10-7-12/h3-6H,2H2,1H3
• InChIKey: REEKOMRZYJXXNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethoxy-4-isothiocyanatobenzene
• IUPAC Traditional name: 1-ethoxy-4-isothiocyanatobenzene
• Synonyms: 1-Ethoxy-4-isothiocyanato-benzene; 1-Ethoxy-4-isothiocyanatobenzene; 4-Ethoxyphenyl isothiocyanate 97%; 4-ethoxyphenyl isothiocyanate

Database IDs

• CAS Number: 3460-49-9
• MDL Number: MFCD00041096
• PubChem SID: 160975936
• PubChem CID: 77006

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1942053
• LogD (pH = 7.4): 3.1942077
• Log P: 3.1942077
• Molar Refractivity: 54.3327 cm^3
• Polarizability: 20.39035 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Corrosive/Moisture Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 97%