1-bromo-3-isothiocyanatobenzene

• ChemBase ID: 7914
• Molecular Formular: C7H4BrNS
• Molecular Mass: 214.08236
• Monoisotopic Mass: 212.92478213
• SMILES: c1cc(cc(c1)N=C=S)Br
• Canonical SMILES: S=C=Nc1cccc(c1)Br
• InChI: InChI=1S/C7H4BrNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
• InChIKey: ZMGMGHNOACSMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-isothiocyanatobenzene
• IUPAC Traditional name: 1-bromo-3-isothiocyanatobenzene
• Synonyms: 3-Bromophenyl isothiocyanate

Database IDs

• CAS Number: 2131-59-1
• MDL Number: MFCD00004803
• PubChem SID: 160971221
• PubChem CID: 16481

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7638226
• LogD (pH = 7.4): 3.7638237
• Log P: 3.7638237
• Molar Refractivity: 50.7437 cm^3
• Polarizability: 18.758884 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 256°C

Safety Information

• Storage Warning: MOISTURE SENSITIVE, LACHRYMATOR, CORROSIVE
• RTECS: NX8350000
• TSCA Listed: false

Product Information

• Purity: 97%