3D Mol Similar

2,6-Naphthalenediol

: Iupac Name：naphthalene-2,6-diol; CAS No.: 581-43-1; Molecular Weight：160.172; Modify Date.: 2022-11-10 22:47; Introduction:
2,6-Naphthalenediol, with the chemical formula C10H8O2 and CAS registry number 581-43-1, is a compound known for its aromatic properties. This crystalline solid, also referred to as 2,6-Dihydroxynaphthalene, is characterized by its two hydroxyl groups attached to a naphthalene ring. It is commonly used as a building block in the synthesis of dyes, pharmaceuticals, and other organic compounds. 2,6-Naphthalenediol has been studied for its antioxidant and antimicrobial properties, making it a potential candidate for various applications in the fields of medicine and materials science. Further research is being conducted to explore its potential uses in the development of new drugs and materials.
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1. Names and Identifiers

: 1.1 Name; 2,6-Naphthalenediol; 1.2 Synonyms; 2,6-DihydroxylNaphthalene 2,6-Dihydroxynaphthalene 2,6-Dihydroxynaphthalin 2,6-Dihydroxynaphthaline 2,6-NAPHTHALENEDIOL 2,6-Naphthalenediol(2,6-Oh) 2,6-Naphthohydroquinone 2-Hydroxy-6-naphthol 6-Hydroxy-2-naphthol C.I. 76640 naphthalene-2,6-diol NSC 62687 TIMTEC-BB SBB000129; View all

1.3 CAS No.: 581-43-1

1.4 CID: 93552

1.5 EINECS(EC#): 209-465-6

1.6 Molecular Formula: C10H8O2 (isomer)

1.7 Inchi: InChI=1S/C10H8O2/c11-9-3-1-7-5-10(12)4-2-8(7)6-9/h1-6,11-12H

1.8 InChIkey: MNZMMCVIXORAQL-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC2=C(C=CC(=C2)O)C=C1O

1.10 Isomers Smiles: C1=CC2=C(C=CC(=C2)O)C=C1O

2. Properties

2.1 Density: 1.33

2.1 Melting point: 223-225℃

2.1 Refractive index: 1.725

2.1 Flash Point: 193.5 °C

2.1 Precise Quality: 160.05200

2.1 PSA: 40.46000

2.1 logP: 2.25100

2.1 Appearance: grey to brown powder

2.2 Storage: Ambient temperatures.

2.3 pKa: 9.55±0.40(Predicted)

2.4 Water Solubility: slightly soluble AUTOIGNITION

2.5 Stability: Decomposition will not occur if used and stored according to specifications.

2.6 StorageTemp: Keep container tightly sealed. Store in cool, dry conditions in well sealed containers.

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 73 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (98.63%): 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501; View all

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S37/39

4.1 RIDADR: HAZARD

4.1 WGK Germany: 2

4.1 Safety: Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37/39: Wear suitable gloves and eye/face protection.
WGK Germany: 2
F: 10-23

4.2 Specification: Safety Statements:26-37/39
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
37/39:Wear suitable protective clothing, gloves and eye/face protection

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

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)	H315 Causes skin irritation 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	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. 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

1H NMR : 400 MHz in DMSO-d6

IR : KBr disc

IR : nujol mull

Mass

Mass spectrum (electron ionization)

UV/Visible spectrum

7. Synthesis Route

581-43-1Total: 21 Synthesis Route

93-01-6 33 Suppliers

581-43-1 107 Suppliers

Literatures:
Justus Liebigs Annalen der Chemie, , vol. 241, p. 369 Journal of the Chemical Society, , vol. 39, p. 140
Yield: null

581-75-9 16 Suppliers

581-43-1 107 Suppliers

Literatures:
Journal of the Chemical Society, , vol. 39, p. 140
Yield: null

613-20-7

581-43-1 107 Suppliers

Literatures:
Chemische Berichte, , vol. 40, p. 1413
Yield: null

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8. Precursor and Product

precursor:

22426-47-7

135-76-2

604-35-3

5486-55-5

581-75-9

93-01-6

96783-79-8

24157-81-1

52672-21-6

762-72-1

135-19-3

5111-66-0

613-20-7

15231-91-1

View all

product :

607-20-5

22426-47-7

2472-22-2

13101-88-7

103323-34-8

5486-55-5

13720-06-4

60706-24-3

20258-98-4

52727-28-3

173368-58-6

2243-67-6

93319-30-3

5111-66-0

107619-48-7

56961-95-6

25315-06-4

36316-88-8

View all

9. Other Information

9.0 Usage: 2,6-Dihydroxynaphthalene is used in the preparation of 1,5-dichloro-2,6-diethynylnaphthalenes. It is used to produce convulsions in mice. It exhibits antiproliferative activity towards certain cells. It is also employed in the preparation of the first-generation rotaxane dendrimer. Further, it is used in the production of several dyes, pigments, fluorescent whiteners, tanning agents, antioxidants and antiseptics. In addition to this, it is converted into amines, esters, ethers and carboxylic derivatives.

10. Computational chemical data

Molecular Weight: 160.172g/mol
Molecular Formula: C₁₀H₈O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 160.052429494
Monoisotopic Mass: 160.052429494
Complexity: 140
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 40.5
Heavy Atom Count: 12
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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAACAAADASAmAAwBsAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwLAOoAABAAAQAABAAAIAACAAAAAAAAAAAA==

11. Question & Answer

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2,6-Naphthalenediol cas:581-43-1