6-Bromobenzo[d]isothiazole-3-carboxylic acid

• CAS: 677304-75-5
• Catalog Number: ACM677304755
• Category: Bromine Series
• Molecular Weight: 258.09
• Molecular Formula: C₈H₄BrNO₂S
• Synonyms: 6-Bromo-1,2-benzisothiazole-3-carboxylic acid;6-Bromobenzo[d]isothiazole-3-carboxylic acid
• IUPAC Name: 6-bromo-1,2-benzothiazole-3-carboxylic acid
• Canonical SMILES: C1=CC2=C(C=C1Br)SN=C2C(=O)O
• InChI Key: FWQJCLJQWQXNTD-UHFFFAOYSA-N
• Boiling Point: 337.5ºC at 760 mmHg
• Density: 1.912
• Exact Mass: 256.91500
• H-Bond Acceptor: 4
• H-Bond Donor: 1

Custom Q&A

What is the molecular formula of 6-Bromobenzo[d]isothiazole-3-carboxylic acid?

The molecular formula is C8H4BrNO2S.

What is the molecular weight of 6-Bromobenzo[d]isothiazole-3-carboxylic acid?

The molecular weight is 258.09 g/mol.

What is the IUPAC name of 6-Bromobenzo[d]isothiazole-3-carboxylic acid?

The IUPAC name is 6-bromo-1,2-benzothiazole-3-carboxylic acid.

What is the InChI key of 6-Bromobenzo[d]isothiazole-3-carboxylic acid?

The InChI key is FWQJCLJQWQXNTD-UHFFFAOYSA-N.

What is the Canonical SMILES of 6-Bromobenzo[d]isothiazole-3-carboxylic acid?

The Canonical SMILES is C1=CC2=C(C=C1Br)SN=C2C(=O)O.

What is the CAS number of 6-Bromobenzo[d]isothiazole-3-carboxylic acid?

The CAS number is 677304-75-5.

What is the European Community (EC) Number of 6-Bromobenzo[d]isothiazole-3-carboxylic acid?

The European Community (EC) Number is 822-681-0.

What is the XLogP3-AA value of 6-Bromobenzo[d]isothiazole-3-carboxylic acid?

The XLogP3-AA value is 2.9.

What is the hydrogen bond donor count of 6-Bromobenzo[d]isothiazole-3-carboxylic acid?

The hydrogen bond donor count is 1.

Is 6-Bromobenzo[d]isothiazole-3-carboxylic acid a canonicalized compound in PubChem?

Yes, it is a canonicalized compound in PubChem.

Synthetic Use

Upstream Synthesis Route 1

• 947691-81-8

• 677304-75-5

Reference: [1] Patent: WO2009/89462, 2009, A1, . Location in patent: Page/Page column 81

Upstream Synthesis Route 2

• 6320-01-0

• 677304-75-5

Reference: [1] Patent: WO2007/92751, 2007, A2, . Location in patent: Page/Page column 34

Downstream Synthesis Route 1

• 677304-75-5
• 64-17-5

• 858671-74-6

Reference: [1]Patent: US2007/78147,2007,A1 .Location in patent: Page/Page column 62

* For details of the synthesis route, please refer to the original source to ensure accuracy.