5-(bromomethyl)-2,1,3-benzothiadiazole

• ChemBase ID: 43924
• Molecular Formular: C7H5BrN2S
• Molecular Mass: 229.097
• Monoisotopic Mass: 227.93568117
• SMILES: c12c(nsn1)ccc(c2)CBr
• Canonical SMILES: BrCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C7H5BrN2S/c8-4-5-1-2-6-7(3-5)10-11-9-6/h1-3H,4H2
• InChIKey: JEPACAAYCVWCFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-2,1,3-benzothiadiazole
• IUPAC Traditional name: 5-(bromomethyl)-2,1,3-benzothiadiazole
• Synonyms: 5-(Bromomethyl)-2,1,3-benzothiadiazole

Database IDs

• CAS Number: 65858-50-6
• MDL Number: MFCD00544836
• PubChem SID: 162048687
• PubChem CID: 591004

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.889612
• LogD (pH = 7.4): 2.8896122
• Log P: 2.8896122
• Molar Refractivity: 49.3908 cm^3
• Polarizability: 19.344534 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88 °C; 86-88°C; 87-89°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%