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Home> Encyclopedia >   /  Dyestuff Intermediates  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceutical  /  Pharmaceuticals and Biochemicals
5-Nitroisophthalic acid structure
5-Nitroisophthalic acid structure

5-Nitroisophthalic acid

Iupac Name:5-nitrobenzene-1,3-dicarboxylic acid
CAS No.: 618-88-2
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+
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

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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