2,1,3-Benzoxadiazole-5-carboxylic acid

• CAS: 19155-88-5
• Catalog Number: ACM19155885
• Category: Organic & Printed Electronics
• Molecular Weight: 164.12g/mol
• Molecular Formula: C7H4N2O3
• Synonyms: 2,1,3-BENZOXADIAZOLE-5-CARBOXYLIC ACID;BENZOFURAZAN-5-CARBOXYLIC ACID;BUTTPARK 29\08-25;RARECHEM AL BO 0811;1,2,3-Benzoxadiazole-5-carboxylicacid;2,1,3-Benzoxadiazole-5-Carboxylic acid, HPLC 97%;benzo[1,2,5]oxadiazole-5-carboxylic acid;Benzoxadiazole-5-ca
• IUPAC Name: 2,1,3-benzoxadiazole-5-carboxylic acid
• Canonical SMILES: C1=CC2=NON=C2C=C1C(=O)O
• InChI: InChI=1S/C7H4N2O3/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11)
• InChI Key: WZUFYJFTOVGJJT-UHFFFAOYSA-N
• Complexity: 197
• Covalently-Bonded Unit Count: 1
• Exact Mass: 164.022192g/mol
• Formal Charge: 0
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Heavy Atom Count: 12
• Monoisotopic Mass: 164.022192g/mol
• Rotatable Bond Count: 1
• XLogP3: 0.7

Custom Q&A

What is the molecular formula of 2,1,3-Benzoxadiazole-5-carboxylic acid?

The molecular formula is C7H4N2O3.

What is the molecular weight of 2,1,3-Benzoxadiazole-5-carboxylic acid?

The molecular weight is 164.12 g/mol.

What is the IUPAC name of 2,1,3-Benzoxadiazole-5-carboxylic acid?

The IUPAC name is 2,1,3-benzoxadiazole-5-carboxylic acid.

What is the InChI of 2,1,3-Benzoxadiazole-5-carboxylic acid?

The InChI is InChI=1S/C7H4N2O3/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11).

What is the InChIKey of 2,1,3-Benzoxadiazole-5-carboxylic acid?

The InChIKey is WZUFYJFTOVGJJT-UHFFFAOYSA-N.

What is the canonical SMILES of 2,1,3-Benzoxadiazole-5-carboxylic acid?

The canonical SMILES is C1=CC2=NON=C2C=C1C(=O)O.

What is the CAS number of 2,1,3-Benzoxadiazole-5-carboxylic acid?

The CAS number is 19155-88-5.

What is the European Community (EC) number of 2,1,3-Benzoxadiazole-5-carboxylic acid?

The EC number is 670-648-2.

What is the DSSTox Substance ID of 2,1,3-Benzoxadiazole-5-carboxylic acid?

The DSSTox Substance ID is DTXSID20370732.

Is 2,1,3-Benzoxadiazole-5-carboxylic acid a canonicalized compound?

Yes, 2,1,3-Benzoxadiazole-5-carboxylic acid is a canonicalized compound.

Synthetic Use

Upstream Synthesis Route 1

• 6086-24-4

• 19155-88-5

Reference: [1] Patent: EP2187888, 2015, B1, . Location in patent: Paragraph 0087; 0089

Upstream Synthesis Route 2

• 60741-56-2

• 19155-88-5

Reference: [1] Patent: WO2008/143963, 2008, A1, . Location in patent: Page/Page column 33-34

Upstream Synthesis Route 3

• 36389-07-8

• 19155-88-5

Reference: [1] Patent: WO2009/158393, 2009, A1, . Location in patent: Page/Page column 101

Upstream Synthesis Route 4

• 6086-24-4

• 19155-88-5

Reference: [1]Patent: EP2187888,2015,B1 .Location in patent: Paragraph 0087; 0089

Downstream Synthesis Route 1

• 64-17-5
• 19155-88-5

• 36389-07-8

Reference: [1]Tetrahedron,1972,vol. 28,p. 3271 - 3276

Downstream Synthesis Route 2

• 19155-88-5

• 37467-00-8

Reference: [1]Tetrahedron,1972,vol. 28,p. 3271 - 3276

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