4-(Bromomethyl)-2,1,3-benzothiadiazole

• Catalog Number: ACM16405995
• Product Name: 4-(Bromomethyl)-2,1,3-benzothiadiazole
• CAS: 16405-99-5
• Category: Bromine Series
• Synonyms: 4-(BROMOMETHYL)-2,1,3-BENZOTHIADIAZOLE;4-(Bromomethyl)-2,1,3-benzothiadiazole ,97%
• IUPAC Name: 4-(bromomethyl)-2,1,3-benzothiadiazole
• Molecular Weight: 229.1
• Molecular Formula: C₇H₅BrN₂S
• Canonical SMILES: C1=CC2=NSN=C2C(=C1)CBr
• InChI Key: QKHNCECWIKLSSV-UHFFFAOYSA-N
• Boiling Point: 299.3ºC at 760mmHg
• Melting Point: 89ºC
• Flash Point: 134.8ºC
• Density: 1.776g/cm³
• Exact Mass: 227.93600
• Hazard Statements: Xi: Irritant
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Safety Description: 26-36/37/39

Custom Q&A

What is the molecular formula of the compound?

The molecular formula of the compound is C7H5BrN2S.

What is the molecular weight of the compound?

The molecular weight of the compound is 229.10 g/mol.

When was the compound created?

The compound was created on July 19, 2005.

What is the InChI of the compound?

The InChI of the compound is InChI=1S/C7H5BrN2S/c8-4-5-2-1-3-6-7(5)10-11-9-6/h1-3H,4H2.

What is the InChIKey of the compound?

The InChIKey of the compound is QKHNCECWIKLSSV-UHFFFAOYSA-N.

What is the canonical SMILES of the compound?

The canonical SMILES of the compound is C1=CC2=NSN=C2C(=C1)CBr.

What is the CAS number of the compound?

The CAS number of the compound is 16405-99-5.

What is the XLogP3-AA value of the compound?

The XLogP3-AA value of the compound is 2.4.

How many hydrogen bond acceptors does the compound have?

The compound has 3 hydrogen bond acceptors.

What is the exact mass of the compound?

The exact mass of the compound is 227.93568 g/mol.