8-Anilino-1-naphthalenesulfonic acid

Iupac Name：8-anilinonaphthalene-1-sulfonic acid

CAS No.: 82-76-8

Molecular Weight：299.344

Modify Date.: 2022-11-29 04:22

Introduction: Intermediate of dyestuff 8-Anilino-1-naphthalenesulfonic acid Preparation Products And Raw materials Preparation Products View more+

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1. Names and Identifiers

1.1 Name: 8-Anilino-1-naphthalenesulfonic acid
1.2 Synonyms: 1,8-ANS 1-ANILINONAPHTHALENE-8-SULFONIC ACID 1-Naphthalenesulfonic acid, 8-(phenylamino)- 1-Naphthalenesulfonic acid, 8-anilino- 1-Naphthalenesulfonic acid, 8-anilino- (8CI) 8-(Phenylamino)-1-naphthalenesulfonic Acid 8-Anilino-1-naphthalene sulfonate ANS ANSA EINECS 201-438-7 MFCD00003998 N-PHENYL PERI ACID N-PHENYL-1-NAPHTHYLAMINE-8-SULFONIC ACID N-Phenyl-8-naphthylamine-1-sulfonic acid Phenly peri acid Phenyl Peri Acid

1.3 CAS No.: 82-76-8

1.4 CID: 1369

1.5 EINECS(EC#): 201-438-7

1.6 Molecular Formula: C16H13NO3S (isomer)

1.7 Inchi: InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)

1.8 InChkey: FWEOQOXTVHGIFQ-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O

1.10 Isomers Smiles: C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O

2. Properties

2.1 Density: 1.41

2.1 Melting point: 215-217℃

2.1 Refractive index: 1.710

2.1 Precise Quality: 299.06200

2.1 PSA: 74.78000

2.1 logP: 4.98390

2.1 Solubility: DMF: soluble50mg/mL

2.2 Appearance: Dark green to brown to black Powder

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: green needles

2.5 Color/Form: Powder

2.6 pKa: 0.19±0.40(Predicted)

2.7 Water Solubility: DMF: soluble 50mg/mL

2.8 Stability: Stable under normal temperatures and pressures.

2.9 StorageTemp: Sealed in dry,Room Temperature

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 14 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H302 (78.57%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (21.43%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (14.29%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501

3.2 Methods of Manufacturing: Derived from the condensation of aniline and peric acid in the presence of sulfuric acid.?The condensation reaction product is distilled under reduced pressure to obtain refined N-phenyl peri-position acid.?It is reacted with soda ash, steam distilled, and activated carbon decolorized to obtain N-phenyl peric acid.?Raw material consumption quota: weekly acid (95%) 842kg/t, aniline 650kg/t.

3.3 Usage: Intermediate of dyestuff 8-Anilino-1-naphthalenesulfonic acid Preparation Products And Raw materials Preparation Products

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36

4.1 Safety Statements: S26

4.1 Hazard Declaration: H302

4.1 RIDADR: 50kgs

4.1 Caution Statement: P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, P501

4.1 WGK Germany: -

4.1 Safety: Hazard Codes: Xi
Risk Statements: 36-36/37/38
R36: Irritating to eyes.
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements of 8-Anilino-1-naphthalenesulfonic acid (CAS NO.82-76-8): 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36: Wear suitable protective clothing.

4.2 Specification: 8-Anilino-1-naphthalenesulfonic acid (CAS NO.82-76-8), its Synonyms are N-Phenyl-8-naphthylamine-1-sulfonic acid ; 1-Anilino-8-naphthalenesulfonate ; 1-(Phenylamino)-8-naphthalenesulfonic acid ; 1-Aniline-8-naphthalene sulfonate ; 1-Anilino-8-naphthalenesulfonic acid ; Anilinonaphthalenesulfonic acid ; Peri acid, phenyl- ; Phenylperi acid .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. 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.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

13C NMR : in DMSO-d6

1H NMR : 400 MHz in DMSO-d6

IR : KBr disc

IR : nujol mull

Mass

7. Synthesis Route

82-76-8Total: 3 Synthesis Route

74497-02-2

82-76-8 91 Suppliers

Literatures:
DE158923 ;
Yield: null

74497-02-2

82-75-7 94 Suppliers

82-76-8 91 Suppliers

Literatures:
DE70349 ; Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 3, p. 513
Yield: null

142-04-1 47 Suppliers

74497-02-2

82-75-7 94 Suppliers

82-76-8 91 Suppliers

Literatures:
DE70349 ; Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 3, p. 513 DE170630 ;
Yield: null

8. Precursor and Product

precursor:

74497-02-2

142-04-1

82-75-7

product :

79392-39-5

82-31-5

9. Other Information

9.0 Usage: Fluorescent probe for proteins on polyacrylamide gels

9.1 Merck: 13,664

9.2 BRN: 1843887

9.3 Description: 1,8-ANS is a fluorescent dye that binds with high affinity to hydrophobic surfaces of proteins. 1,8-ANS has an excitation maximum of 350 nm. It has an emission maximum of 520 nm when free in solution but undergoes a blue shift with an increase in fluorescence intensity when bound to protein; for example, when bound to intestinal fatty acid binding protein (FABP2) it has emission maxima of 468-477 nm. 1,8-ANS binds to low polarity regions of protein surfaces making it well suited for determining the affinity of hydrophobic ligands to their corresponding binding proteins, such as the binding of free fatty acids to FABPs. 1,8-ANS binds to FABP2 with a K_d value of approximately 9.7 μM at 24.5°C.

9.4 Chemical Properties: green needles

9.5 Uses: Intermediate of dyestuff

9.6 Uses: 8-Anilino-1-naphthalenesulfonic Acid is used as a fluorescent probe to identify hydrophobic sites. Dyes and metabolites.

9.7 Uses: 8-Anilino-1-naphthalenesulfonic acid (ANS) has been used to study the thermal aggregation of BSA (bovine serum albumin).

9.8 Storage Conditions: Derived from the condensation of aniline and peric acid in the presence of sulfuric acid.?The condensation reaction product is distilled under reduced pressure to obtain refined N-phenyl peri-position acid.?It is reacted with soda ash, steam distilled, and activated carbon decolorized to obtain N-phenyl peric acid.?Raw material consumption quota: weekly acid (95%) 842kg/t, aniline 650kg/t.

9.9 Mesh Entry Terms: 8-anilino-1-naphthalenesulfonate

9.10 Manufacturing Info: 1-Naphthalenesulfonic acid, 8-(phenylamino)-: ACTIVE

10. Computational chemical data

Molecular Weight: 299.344g/mol
Molecular Formula: C₁₆H₁₃NO₃S
Compound Is Canonicalized: True
XLogP3-AA: 3.5
Exact Mass: 299.06161445
Monoisotopic Mass: 299.06161445
Complexity: 439
Rotatable Bond Count: 3
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 74.8
Heavy Atom Count: 21
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: AAADccB6MABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHAQQCAAADAiBWAAwwcLAAIKAAiRCQHDCAEAhAgAIiBgAZIgIIGLAkZGEIAxgkADIyAcQgIAOgAAAwAAWAAAAAAGAACwAAAAAAAAAAA==

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1-Naphthalenesulfonicacid, 8-(phenylamino)-