4-Bromo-2-isothiocyanato-1-methylbenzene

Base Information

• Chemical Name: 4-Bromo-2-isothiocyanato-1-methylbenzene
• CAS No.: 597545-18-1
• Molecular Formula: C8H6BrNS
• Molecular Weight: 228.10894
• DSSTox Substance ID: DTXSID40404326
• Mol file: 597545-18-1.mol

Synonyms:597545-18-1;5-Bromo-2-methylphenylisothiocyanate;4-bromo-2-isothiocyanato-1-methylbenzene;5-Bromo-2-methylphenyl Isothiocyanate;DTXSID40404326;MFCD03923617;AKOS003211307;SY328661

Chemical Property of 4-Bromo-2-isothiocyanato-1-methylbenzene

Chemical Property:

• PSA: 44.45000
• LogP: 3.49180
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 226.94043
• Heavy Atom Count: 11
• Complexity: 177

Purity/Quality:

4-BROMO-2-ISOTHIOCYANATO-1-METHYL-BENZENE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)Br)N=C=S