5-Nitroisophthalic acid

Iupac Name：5-nitrobenzene-1,3-dicarboxylic acid

Molecular Weight：211.1284

Modify Date.: 2022-02-11 09:08

Introduction: pharmaceutical intermediate 5-Nitroisophthalic acid Preparation Products And Raw materials Raw materials View more+

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1. Names and Identifiers

1.1 Name: 5-Nitroisophthalic acid
1.2 Synonyms: 1,3-Benzenedicarboxylic acid, 5-nitro- 1,3-BENZENEDICARBOXYLIC ACID,5-NITRO 1-Nitrobenzene-3,5-dicarboxylic acid 5-NIPA 5-Nitro-1,3-benzenedicarboxylic acid 5-Nitrobenzene-1,3-dicarboxylic acid 5-NITRO-ISO-PHTHALIC ACID PESTANAL 5-NITROISOPHTHALIC ACID5-NITRO-PHENYL-1,3-DICARBOXYLIC ACID 5-Nitro-m-phthalic acid Isophthalic acid, 5-nitro- NITRO ISOPHTHALIC ACID NITROISOPHTHALIC-5 ACID NSC 66545

1.3 CAS No.: 618-88-2

1.4 CID: 12069

1.5 EINECS(EC#): 210-568-3

1.6 Molecular Formula: C8H5NO6 (isomer)

1.7 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)

1.8 InChkey: NBDAHKQJXVLAID-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)O

1.10 Isomers Smiles: C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)O

2. Properties

3.1 Density: 1.671

3.1 Melting point: 260-264℃

3.1 Boiling point: 473.7 °C at 760 mmHg

3.1 Refractive index: 1.5282 (estimate)

3.1 Flash Point: 120oC

3.1 Precise Quality: 211.01200

3.1 PSA: 120.42000

3.1 logP: 1.51440

3.1 Solubility: Soluble in water.1.5 g/L at 20°C

3.2 Appearance: Off White To Ivory Powder

3.3 Storage: Ambient temperatures.

3.4 Chemical Properties: LIGHT CREAM CRYSTALLINE POWDER

3.5 pKa: 2.81±0.10(Predicted)

3.6 Water Solubility: Very soluble

3.7 Stability: Stable under normal temperatures and pressures.

3.8 StorageTemp: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Use and Manufacturing

4.1 Usage: pharmaceutical intermediate 5-Nitroisophthalic acid Preparation Products And Raw materials Raw materials

4. Safety and Handling

5.1 Hazard Codes: Xi

5.1 Risk Statements: R36/37/38

5.1 Safety Statements: S26;S36

5.1 RIDADR: 2811

5.1 WGK Germany: 3

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in DMSO-d6

13C NMR : Predict

1H NMR : 400 MHz in DMSO-d6

1H NMR : Predict

Predict 1H proton NMR

IR : KBr disc

IR : nujol mull

Mass

7. Synthesis Route

618-88-2Total: 7 Synthesis Route

99-12-7 17 Suppliers

618-88-2 209 Suppliers

Literatures:
Chemische Berichte, , vol. 15, p. 1022
Yield: null

99-12-7 17 Suppliers

618-88-2 209 Suppliers

113882-33-0 17 Suppliers

Literatures:
Chemische Berichte, , vol. 42, p. 433
Yield: null

121-91-5 242 Suppliers

618-88-2 209 Suppliers

Literatures:
Thiel, W.; Mayer, R.; Jauer, E.-A.; Modrow, H.; Dost, H. Journal fuer Praktische Chemie (Leipzig), 1986 , vol. 328, # 4 p. 497 - 514
Yield: ~73%

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8. Precursor and Product

precursor:

99-12-7

108-38-3

121-92-6

121-91-5

product :

71176-54-0

71176-55-1

1955-46-0

1955-04-0

51760-20-4

99-31-0

146335-25-3

6344-50-9

57369-97-8

33224-18-9

9. Other Information

9.0 Usage: 5-Nitroisophthalic acid is used as an intermediate of medicine compound and as a disperser in dyes. It is used as an intermediate in organic synthesis,agrochemical,pharmaceutical and dyestuffs etc,.

10. Computational chemical data

Molecular Weight: 211.1284g/mol
Molecular Formula: C₈H₅NO₆
Compound Is Canonicalized: True
XLogP3-AA: 0.8
Exact Mass: 211.01168688
Monoisotopic Mass: 211.01168688
Complexity: 274
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 120
Heavy Atom Count: 15
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAADAiBmAAwyIAQQgCJAiTSSwCCAAAkAgAgiAEAbMoIJjKAlZGAcQBkwAEI2Ye87mCOAAACQAAAAAAAAASAAAAAAAAAAAAAAA==

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1,3-Benzenedicarboxylicacid, 5-nitro-