(isothiocyanatomethyl)cyclopropane

• ChemBase ID: 85495
• Molecular Formular: C5H7NS
• Molecular Mass: 113.18078
• Monoisotopic Mass: 113.02992023
• SMILES: N(=C=S)CC1CC1
• Canonical SMILES: S=C=NCC1CC1
• InChI: InChI=1S/C5H7NS/c7-4-6-3-5-1-2-5/h5H,1-3H2
• InChIKey: YRJONJBJAYHHQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (isothiocyanatomethyl)cyclopropane
• IUPAC Traditional name: (isothiocyanatomethyl)cyclopropane
• Synonyms: Cyclopropylmethyl isothiocyanate; (Isothiocyanatomethyl)cyclopropane; cyclopropylmethyl isothiocyanate

Database IDs

• CAS Number: 6068-90-2
• MDL Number: MFCD00052446
• PubChem SID: 162072611
• PubChem CID: 2795403

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8502274
• LogD (pH = 7.4): 1.8502274
• Log P: 1.8502274
• Molar Refractivity: 33.2711 cm^3
• Polarizability: 13.095494 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98-100°C/40mm

Safety Information

• Storage Warning: Corrosive/Toxic/Harmful/Lachrymatory/Store under Argon

Product Information

• Purity: 97%