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5-Hydroxyindole structure
5-Hydroxyindole structure

5-Hydroxyindole

Iupac Name:1H-indol-5-ol
CAS No.: 1953-54-4
Molecular Weight:133.15
Modify Date.: 2022-02-11 09:15
Introduction: • ;Reactant for preparation of (oxoimidazolidinyl/oxopyrimidinyl)benzenesulfonates as antitumor agents and tubulin inhibitors1• ;Reactant for preparation of anthranilic acids2• ;Reactant for preparation of indole compounds as dopamine D2 receptor antagonists3• ;Reactant for preparation of naphthalimide- or carbazole-containing human β-adrenoceptor ligands4• ;Reactant for preparation of melanins as nature-inspired radioprotectors5• ;Reactant for preparation of 5-vinyl-3-pyridinecarbonitriles as PKCθ inhibitors6 View more+
1. Names and Identifiers
1.1 Name
5-Hydroxyindole
1.2 Synonyms

1H-INDOL-5-OL 5-Hydroxy-1H-indole 5-INDOLOL Hydroxy-5 indole hydroxy-5indole INDOL-5-OL NSC 87503 TIMTEC-BB SBB004214

1.3 CAS No.
1953-54-4
1.4 CID
16054
1.5 EINECS(EC#)
217-782-6
1.6 Molecular Formula
C8H7NO (isomer)
1.7 Inchi
InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H
1.8 InChkey
LMIQERWZRIFWNZ-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC2=C(C=CN2)C=C1O
1.10 Isomers Smiles
C1=CC2=C(C=CN2)C=C1O
2. Properties
3.1 Density
1.327
3.1 Melting point
105-110℃
3.1 Boiling point
343.2 °C at 760 mmHg
3.1 Refractive index
1.739
3.1 Flash Point
161.4 °C
3.1 Vapour pressure
3.61E-05mmHg at 25°C
3.1 Precise Quality
133.05300
3.1 PSA
36.02000
3.1 logP
1.87350
3.1 Solubility
38g/l
3.2 Appearance
off-white crystalline powder
3.3 Storage
Keep Cold.
3.4 Chemical Properties
beige to brown crystalline needles or powder
3.5 Color/Form
Solid
3.6 pKa
9.98±0.40(Predicted)
3.7 Water Solubility
38g/l
3.8 Stability
Stable at room temperature in closed containers under normal storage and handling conditions.
3.9 StorageTemp
0-6°C
3. Use and Manufacturing
4.1 GHS Classification
Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 29 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 (96.55%): 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
4.2 Usage
• ;Reactant for preparation of (oxoimidazolidinyl/oxopyrimidinyl)benzenesulfonates as antitumor agents and tubulin inhibitors1• ;Reactant for preparation of anthranilic acids2• ;Reactant for preparation of indole compounds as dopamine D2 receptor antagonists3• ;Reactant for preparation of naphthalimide- or carbazole-containing human β-adrenoceptor ligands4• ;Reactant for preparation of melanins as nature-inspired radioprotectors5• ;Reactant for preparation of 5-vinyl-3-pyridinecarbonitriles as PKCθ inhibitors6
4. Safety and Handling
5.1 Hazard Codes
Xi
5.1 Risk Statements
R36/37/38
5.1 Safety Statements
S26;S37/39
5.1 RIDADR
25kgs
5.1 Sensitive
Light Sensitive
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

9. Computational chemical data
  • Molecular Weight: 133.15g/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+bJgIJuLCkZOEcAhk0BHI2Aew0LIOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==
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