7-Anilino-4-hydroxy-2-naphthalenesulfonic acid

Iupac Name：7-anilino-4-hydroxynaphthalene-2-sulfonic acid

Molecular Weight：315.34400

Modify Date.: 2022-11-29 11:24

Introduction:

This product is a dye intermediate, used to synthesize azo dye direct copper salt green BTL, copper salt blue FBGL and copper salt purple BBL.

Intermediates

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1. Names and Identifiers

: 1.1 Name; 7-Anilino-4-hydroxy-2-naphthalenesulfonic acid; 1.2 Synonyms; 1-Hydroxy-6-anilinonaphthalene-3-sulfonic acid 1-Hydroxy-6-phenylamino-3-naphthalenesulfonic acid 1-Naphthol-3-sulfonic acid, 6-anilino- 2-(N-Phenylamino)-5-naphthol-7-sulfonic acid 2-Anilino-5-hydroxy-7-naphthalenesulfonic acid 2-Anilino-5-naphthol-7-sulfonic acid 2-Anilino-5-naphthol-7-sulfonicacid 2-Naphthalenesulfonic acid, 4-hydroxy-7-(phenylamino)- 2-Naphthalenesulfonic acid, 7-anilino-4-hydroxy- 2-Phenylamino-5-naphthol-7-sulfonic acid 2-Phenylamino-5-naphthol-7-sulfonicacid 4-Hydroxy-7-(phenylamino)-2-naphthalenesulfonic acid 5-Hydroxy-2-(phenylamino)-7-naphthalenesulfonic acid 6-(Phenylamino)-1-naphthol-3-sulfonic acid 6-Phenylamino-1-hydroxynaphthalene-3-sulfonic acid 7-(phenylamino)-4-naphthol-2-sulfonic acid 7-Anilino-4-naphthol-2-sulfonic Acid N-Phenyl I acid N-Phenyl J acid N-Phenyl-J-acid N-PhenylJ-acid NSC 10451 NSC 1745 NSC 37153 Phenyl I acid PHENYL J ACID; View all

1.3 CAS No.: 119-40-4

1.4 CID: 67065

1.5 EINECS(EC#): 204-320-3

1.6 Molecular Formula: C16H13NO4S (isomer)

1.7 Inchi: InChI=1S/C16H13NO4S/c18-16-10-14(22(19,20)21)9-11-8-13(6-7-15(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20,21)

1.8 InChIkey: YGNDWDUEMICDLW-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC=C(C=C1)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)O

1.10 Isomers Smiles: C1=CC=C(C=C1)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)O

2. Properties

2.1 Density: 1.495 g/cm3

2.1 Refractive index: 1.734

2.1 Precise Quality: 315.05700

2.1 PSA: 95.01000

2.1 logP: 4.68950

2.1 Appearance: DryPowder

2.2 Color/Form: Powder

2.3 pKa: -0.18±0.40(Predicted)

3. Use and Manufacturing

3.1 Methods of Manufacturing: It is derived from the condensation of J acid and aniline in sodium bisulfite medium. Put the J acid, aniline, sodium bisulfite, and sodium carbonate into the water, raise the temperature to 104-106°C in 1.5h, keep it for 40h, and the pressure is about 0.1MPa. After heat preservation, cool to 30°C and filter. The filter cake is added to the water, the temperature is raised to 80-85°C, and concentrated sulfuric acid is added in a trickle to decompose the excess sodium bisulfite to release sulfur dioxide, and the material liquid remains blue to the Congo red test paper. After most of the sulfur dioxide has escaped, stir for another 1h, cool to 30°C, filter, and wash the filter cake with saturated brine to obtain a paste with a content of ≥40%, namely N-phenyl J acid. Raw material consumption quota: J acid (amino value ≥90%) 900kg/t, aniline (99.5%) 360kg/t, sodium bisulfite (99%) 500kg/t, sulfuric acid (92.5%) 630kg/t, soda ash (98 %) 28kg/t.

4. Safety and Handling

4.1 Safety Statements: S22-S24/25

4.1 Hazard Declaration: H319

4.1 Caution Statement: P264, P280, P305+P351+P338, P33, P313

4.1 Safety: Safety Information of 2-Naphthalenesulfonicacid, 4-hydroxy-7-(phenylamino)- (CAS NO.119-40-4):
Safety Statements: 22-24/25
22: Do not breathe dust
24: Avoid contact with skin
25: Avoid contact with eyes

4.2 Specification: 2-Naphthalenesulfonicacid, 4-hydroxy-7-(phenylamino)- , its CAS NO. is 119-40-4, the synonyms are 4-Hydroxy-7-(phenylamino)-2-naphthalenesulfonic acid ; 7-Anilino-4-hydroxy-2-naphthalenesulfonic acid ; Phenyl J Acid ; 2-Naphthalenesulfonic acid, 7-anilino-4-hydroxy- (8CI) .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P273 Avoid release to the environment.
Response	none
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. Synthesis Route

119-40-4Total: 4 Synthesis Route

74497-02-2

119-40-4 71 Suppliers

Literatures:
DE114248 ;
Yield: null

87-02-5 146 Suppliers

74497-02-2

119-40-4 71 Suppliers

Literatures:
Journal fuer Praktische Chemie (Leipzig), , vol. <2> 71, p. 451 Chem. Zentralbl., , vol. 75, # I p. 1012
Yield: null

118-33-2 33 Suppliers

74497-02-2

119-40-4 71 Suppliers

Literatures:
DE114248 ;
Yield: null

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7. Precursor and Product

precursor:

87-02-5

6357-94-4

74497-02-2

118-33-2

8. Other Information

8.0 Manufacturing Info: Synthetic dye and pigment manufacturing|2-Naphthalenesulfonic acid, 4-hydroxy-7-(phenylamino)-: ACTIVE

9. Computational chemical data

Molecular Weight: 315.34400g/mol
Molecular Formula: C₁₆H₁₃NO₄S
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 315.05652907
Monoisotopic Mass: 315.05652907
Complexity: 469
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 3
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 95
Heavy Atom Count: 22
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: AAADccB6OABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgQQCAAADAyB2AAwx8LAAoKAAiRCQHDCAEAhIgAIiBgGbIgIJmLCkZOEcAhk0BHI2AeQ0LMOmAABxAAYAAAwAAOIADAAAAAAAAAAAA==