isothiocyanato(methoxy)methane

• ChemBase ID: 9794
• Molecular Formular: C3H5NOS
• Molecular Mass: 103.1429
• Monoisotopic Mass: 103.00918479
• SMILES: N(=C=S)COC
• Canonical SMILES: COCN=C=S
• InChI: InChI=1S/C3H5NOS/c1-5-2-4-3-6/h2H2,1H3
• InChIKey: SWHVODLGSMJMND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: isothiocyanato(methoxy)methane
• IUPAC Traditional name: isothiocyanato(methoxy)methane
• Synonyms: Methoxymethyl isothiocyanate

Database IDs

• CAS Number: 19900-84-6
• MDL Number: MFCD00060401
• PubChem SID: 160973101
• PubChem CID: 140624

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1327755
• LogD (pH = 7.4): 1.1327755
• Log P: 1.1327755
• Molar Refractivity: 27.1821 cm^3
• Polarizability: 10.827136 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 33-35°C/10mm
• Density: 1.11

Safety Information

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

Product Information

• Purity: 98%