6-Hydroxyindole
- Iupac Name：1H-indol-6-ol
- CAS No.: 2380-86-1
- Molecular Weight：133.14728
- Modify Date.: 2022-11-29 09:28
- Introduction:
White to off-white shiny crystalline powder
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1. Names and Identifiers
- 1.1 Name
- 6-Hydroxyindole
- 1.2 Synonyms
1H-INDOL-6-OL 5.7-dichloroindole 2380-86-1 6-Hydroxyindole in stock Factory 6-Hydroyindole 6-INDOLOL Indol-6-ol INDOLOL
- 1.3 CAS No.
- 2380-86-1
- 1.4 CID
- 524508
- 1.5 EINECS(EC#)
- 417-020-4
- 1.6 Molecular Formula
- C8H7NO (isomer)
- 1.7 Inchi
- InChI=1S/C8H7NO/c10-7-2-1-6-3-4-9-8(6)5-7/h1-5,9-10H
- 1.8 InChkey
- XAWPKHNOFIWWNZ-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=CC(=CC2=C1C=CN2)O
- 1.10 Isomers Smiles
- C1=CC(=CC2=C1C=CN2)O
2. Properties
- 2.1 Density
- 1.327
- 2.1 Melting point
- 125-129℃
- 2.1 Boiling point
- 343.2 °C at 760 mmHg
- 2.1 Refractive index
- 1.694
- 2.1 Flash Point
- 161.4 °C
- 2.1 Precise Quality
- 133.05300
- 2.1 PSA
- 36.02000
- 2.1 logP
- 1.87350
- 2.1 Appearance
- White to off-white shiny crystalline powder
- 2.2 Storage
- Ambient temperatures.
- 2.3 Chemical Properties
- White to off-white shiny crystalline powder
- 2.4 Color/Form
- White to Yellow Solid
- 2.5 pKa
- 10.07±0.40(Predicted)
- 2.6 StorageTemp
- Keep Cold
3. Safety and Handling
- 3.1 Hazard Codes
- Xi
- 3.1 Risk Statements
- R22;R41;R43;R51/53
- 3.1 Safety Statements
- S2;S24;S26;S37/39;S61
- 3.1 Packing Group
- Ⅲ
- 3.1 Hazard Class
- 9
- 3.1 Hazard Declaration
- H302-H317-H318-H411
- 3.1 RIDADR
- UN 3077
- 3.1 Caution Statement
- P273-P280-P305 + P351 + P338
- 3.1 WGK Germany
- 3
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
Skin sensitization, Category 1
Serious eye damage, Category 1
Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |    |
| Signal word | Danger |
| Hazard statement(s) | H302 Harmful if swallowed H317 May cause an allergic skin reaction H318 Causes serious eye damage H411 Toxic to aquatic life with long lasting effects |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection. P273 Avoid release to the environment. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). 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. P310 Immediately call a POISON CENTER/doctor/\u2026 P391 Collect spillage. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
5. Synthesis Route
2380-86-1Total: 22 Synthesis Route
7. Other Information
- 7.0 Metabolism
- 6-Hydroxyindole is a known human metabolite of indole.
- 7.1 Mesh Entry Terms
- 6-hydroxyindole
- 7.2 Use Classification
- Cosmetics -> Hair dyeing
8. Computational chemical data
- Molecular Weight: 133.14728g/mol
- Molecular Formula: C8H7NO
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 133.052763847
- Monoisotopic Mass: 133.052763847
- Complexity: 126
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 1
- Topological Polar Surface Area: 36
- Heavy Atom Count: 10
- 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: AAADcYByIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAzBngQ8xvLJkgCgAzRnRACCgCAxIiAI2aA+bJgIJuLCkZOEcAhm0BnI2AeQ0IMOIAAAAgACAABAAAAEAAQAAAAAAAAAAA==
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10. Realated Product Infomation
-120YR
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