5-Nitroisophthalic Acid

• CAS: 618-88-2
• Catalog Number: ACM618882
• Category: Other Products
• Molecular Weight: 211.13
• Molecular Formula: C8H5NO6
• Synonyms: 5-nitro-3-benzenedicarboxylicacid;3-NITRO-5-CARBOXYLIC ACID BENZOIC ACID;5-NITROBENZENE-1,3-DICARBOXYLIC ACID;5-nitro-1,3-benzenedicarboxylic acid;5-NITROISOPHTHALIC ACID;NITROISOPHTHALIC-5 ACID;NITRO ISOPHTHALIC ACID;5-NIPA
• IUPAC Name: 5-nitrobenzene-1,3-dicarboxylic acid
• SMILES: C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)
• InChI Key: NBDAHKQJXVLAID-UHFFFAOYSA-N
• Melting Point: 261 °C
• Flash Point: 120°C
• Appearance: White to Light yellow powder to crystal
• Storage: Store under inert gas
• Complexity: 274
• Condition To Avoid: Hygroscopic
• Covalently-Bonded Unit Count: 1
• EC Number: 210-568-3
• Exact Mass: 211.011687g/mol
• Formal Charge: 0
• Hazard Statements: H315 : Causes skin irritation.H319 : Causes serious eye irritation.
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Heavy Atom Count: 15
• MDL Number: MFCD00007254
• Monoisotopic Mass: 211.011687g/mol
• NSC Number: 66545
• Precautionary Statements: P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P302 + P352 : IF ON SKIN: Wash with plenty of soap and water.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.
• Rotatable Bond Count: 2
• Safety Description: 26-36-22
• Signal Word: Warning
• Supplemental Hazard Statements: H315-H319-H335
• Symbol: GHS07
• UNII: G7RZ7LC76U
• XLogP3: 0.8

Custom Q&A

What is the molecular formula of 5-Nitroisophthalic acid?

The molecular formula of 5-Nitroisophthalic acid is C8H5NO6.

What is the molecular weight of 5-Nitroisophthalic acid?

The molecular weight of 5-Nitroisophthalic acid is 211.13 g/mol.

What are some synonyms for 5-Nitroisophthalic acid?

Some synonyms for 5-Nitroisophthalic acid are 5-Nitrobenzene-1,3-dicarboxylic acid and 5-Nitro-1,3-benzenedicarboxylic acid.

What is the IUPAC name of 5-Nitroisophthalic acid?

The IUPAC name of 5-Nitroisophthalic acid is 5-nitrobenzene-1,3-dicarboxylic acid.

What is the InChIKey for 5-Nitroisophthalic acid?

The InChIKey for 5-Nitroisophthalic acid is NBDAHKQJXVLAID-UHFFFAOYSA-N.

What is the Canonical SMILES representation of 5-Nitroisophthalic acid?

The Canonical SMILES representation of 5-Nitroisophthalic acid is C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)O.

What is the CAS number for 5-Nitroisophthalic acid?

The CAS number for 5-Nitroisophthalic acid is 618-88-2.

What is the XLogP3-AA value for 5-Nitroisophthalic acid?

The XLogP3-AA value for 5-Nitroisophthalic acid is 0.8.

How many hydrogen bond acceptors does 5-Nitroisophthalic acid have?

5-Nitroisophthalic acid has 6 hydrogen bond acceptors.

What is the topological polar surface area of 5-Nitroisophthalic acid?

The topological polar surface area of 5-Nitroisophthalic acid is 120 Å^2.

Synthetic Use

Upstream Synthesis Route 1

• 121-91-5

• 618-88-2

Reference: [1] Patent: CN107721859, 2018, A, . Location in patent: Paragraph 0025; 0027; 0029; 0031; 0033; 0034; 0035; 0036

Upstream Synthesis Route 2

• 121-92-6

• 618-88-2

Reference: [1] Patent: US5319134, 1994, A,

Upstream Synthesis Route 3

• 108-38-3

• 618-88-2

Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1908, vol. 27, p. 277
[2] Langmuir, 2016, vol. 32, # 36, p. 9301 - 9312

Upstream Synthesis Route 4

• 121-91-5

• 618-88-2
• 4315-09-7

Reference: [1]Current Patent Assignee: SUZHOU HANDE CHUANGHONG BIOCHEMISTRY TECH - CN111995524, 2020, A
Location in patent: Paragraph 0050; 0051

Upstream Synthesis Route 5

• 99-12-7

• 618-88-2
• 113882-33-0

Reference: [1]Recueil des Travaux Chimiques des Pays-Bas,1908,vol. 27,p. 277

Downstream Synthesis Route 1

• 67-56-1
• 618-88-2

• 13290-96-5

Reference: [1]Patent: CN105254521,2016,A .Location in patent: Paragraph 0025

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