1-bromo-3-isothiocyanatopropane

• ChemBase ID: 8931
• Molecular Formular: C4H6BrNS
• Molecular Mass: 180.06614
• Monoisotopic Mass: 178.9404322
• SMILES: C(CCN=C=S)Br
• Canonical SMILES: BrCCCN=C=S
• InChI: InChI=1S/C4H6BrNS/c5-2-1-3-6-4-7/h1-3H2
• InChIKey: RIUVKCFFZBZEHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-isothiocyanatopropane
• IUPAC Traditional name: 1-bromo-3-isothiocyanatopropane
• Synonyms: 3-Bromopropyl isothiocyanate

Database IDs

• CAS Number: 2799-73-7
• MDL Number: MFCD00060421
• PubChem SID: 160972238
• PubChem CID: 137714

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.979595
• LogD (pH = 7.4): 1.979595
• Log P: 1.979595
• Molar Refractivity: 38.5213 cm^3
• Polarizability: 14.703531 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-128°C/20mm; 128°C/20mm
• Density: 1.54

Safety Information

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

Product Information

• Purity: 98%