1-(bromomethyl)-2-isothiocyanatobenzene

• ChemBase ID: 28655
• Molecular Formular: C8H6BrNS
• Molecular Mass: 228.10894
• Monoisotopic Mass: 226.9404322
• SMILES: C(=Nc1c(CBr)cccc1)=S
• Canonical SMILES: S=C=Nc1ccccc1CBr
• InChI: InChI=1S/C8H6BrNS/c9-5-7-3-1-2-4-8(7)10-6-11/h1-4H,5H2
• InChIKey: RTIRHCXJRGZELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2-isothiocyanatobenzene
• IUPAC Traditional name: 1-(bromomethyl)-2-isothiocyanatobenzene
• Synonyms: 1-(Bromomethyl)-2-isothiocyanatobenzene

Database IDs

• MDL Number: MFCD09972082
• PubChem SID: 160991962
• PubChem CID: 11031600

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7678072
• LogD (pH = 7.4): 3.7678084
• Log P: 3.7678084
• Molar Refractivity: 55.9713 cm^3
• Polarizability: 20.487495 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false