3D Mol Similar

QUINOLINE-8-SULFONIC ACID

Iupac Name：quinoline-8-sulfonic acid

CAS No.: 85-48-3

Molecular Weight：209.219

Modify Date.: 2022-11-29 04:28

Introduction:

White solid

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1. Names and Identifiers

1.1 Name: QUINOLINE-8-SULFONIC ACID
1.2 Synonyms: 8-quinolin-1-iumsulfonate 8-QUINOLINESULFONIC ACID 8-Sulfoquinoline AKOS BBS-00004475 NSC 10433 NSC 28840 quinolin-1-ium-8-sulfonate QUINOLINE-8-SULFONIC ACID Quinoline-8-sulfonicaci

1.3 CAS No.: 85-48-3

1.4 CID: 66561

1.5 EINECS(EC#): 201-611-7

1.6 Molecular Formula: C9H7NO3S (isomer)

1.7 Inchi: InChI=1S/C9H7NO3S/c11-14(12,13)8-5-1-3-7-4-2-6-10-9(7)8/h1-6H,(H,11,12,13)

1.8 InChkey: SXVRECLPTCOMIA-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC2=C(C(=C1)S(=O)(=O)O)N=CC=C2

1.10 Isomers Smiles: C1=CC2=C(C(=C1)S(=O)(=O)O)N=CC=C2

2. Properties

2.1 Density: 1.499

2.1 Melting point: >300°C

2.1 Refractive index: 1.675

2.1 Precise Quality: 209.01500

2.1 PSA: 75.64000

2.1 logP: 2.56230

2.1 Appearance: Off white powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: White solid QUINOLINE-8-SULFONIC ACIDSupplier

2.4 pKa: -1.83±0.40(Predicted)

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 25 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H302 (92%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (92%): Causes serious eye irritation [Warning Serious eye damage/eye 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
P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, and P501

4. Safety and Handling

4.1 Risk Statements: R34

4.1 Safety Statements: S26;S36/37/39;S45

4.1 Packing Group: III

4.1 Hazard Class: 8

4.1 Hazard Declaration: H302

4.1 RIDADR: 2585

4.1 Caution Statement: P264, P270, P280, P301+P312, P305+P351+P338, P330, P337+P313, P501

4.1 Safety: Safety information of Quinoline-8-sulfonic acid (CAS NO.85-48-3):
Risk Statements: 34
R34: can causes burns.
Safety Statements: 26-36/37/39-45
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: 2585
HazardClass: 8
PackingGroup: III

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

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6. Synthesis Route

85-48-3Total: 7 Synthesis Route

91-22-5 119 Suppliers

85-48-3 41 Suppliers

Literatures:
Dorogov, Mikhail V.; Filimonov, Sergey I.; Kobylinsky, Dmitry B.; Ivanovsky, Sergey A.; Korikov, Pavel V.; Soloviev, Mikhail Y.; Khahina, Maria Y.; Shalygina, Elena E.; Kravchenko, Dmitry V.; Ivachtchenko, Alexandre V. Synthesis, 2004 , # 18 p. 2999 - 3004
Yield: ~54%

91-22-5 119 Suppliers

23261-58-7 1 Suppliers

65433-96-7

85-48-3 41 Suppliers

Literatures:
J. Appl. Chem. USSR (Engl. Transl.), , vol. 56, # 1 p. 227 - 228,219 - 220
Yield: null

117800-87-0

110-83-8 87 Suppliers

85-48-3 41 Suppliers

Literatures:
Corey, E. J.; Posner, Gary H.; Atkinson, Richard F.; Wingard, Astrid K.; Halloran, Daniel J.; et al. Journal of Organic Chemistry, 1989 , vol. 54, # 2 p. 389 - 393
Yield: ~0%

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7. Precursor and Product

precursor:

313996-78-0

7446-11-9

530-66-5

117800-87-0

91-22-5

product :

607-35-2

65433-95-6

18704-37-5

73048-42-7

55936-96-4

8. Other Information

8.0 Manufacturing Info: 8-Quinolinesulfonic acid: INACTIVE

9. Computational chemical data

Molecular Weight: 209.219g/mol
Molecular Formula: C₉H₇NO₃S
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 209.01466426
Monoisotopic Mass: 209.01466426
Complexity: 296
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 75.6
Heavy Atom Count: 14
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: AAADcYByMABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAQACAAADAjBXgQ8wfIIEIKgAzRnRHDCgGAxAiAI2Dw4ZJgIIOLAkZGEIAhggADIyAcQgIAOAAAAgAACAQAAAAEAAAQCAAAAAAAAAA==

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8-Quinolinesulfonic acid CAS 85-48-3