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Home> Hot Product Listed 1   > 1H-Indol-3-ol
603-35-0 structure

1H-Indol-3-ol

CAS No.:603-35-0
Molecular Weight:262.285461
Molecular Formula:C6H14O.1/4TI (isomer)
Names and Identifiers
Synonyms

1,2-Dihydro-indol-3-one 1,2-Dimethylindole-3-carboxaldehyde 3-Hydroxy-1h-indole 3-Hydroxyindole Indol-3-ol(7CI,8CI) Indoxyl (6CI) Rarechem ah bs 0105

Inchi
InChI=1/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
Canonical Smiles
C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3
Properties
Appearance
yellow -green powder.
Density
1.47
Melting Point
78.5-81.5℃
Refractive Index
1.5918 (20 C)
Flash Point
260.3°C
HS Code
29310095
Safety and Handling
Risk Statements
R22;R43;R53
Safety Statements
S26;S36/37/39;S61
Safety
Hazard Codes:Xi
Hazard Note:Irritant
PackingGroup
O52
Transport
3077
Specification

The IUPAC name of 3-Hydroxyindole is 1H-Indol-3-ol. With the CAS registry number 480-93-3, it is also named as Indol-3-ol(7CI,8CI). The product's category is indoline & oxindole. Beside, it is green shiny needles. In addition, its molecular formula is C8H7NO and molecular weight is 133.15.

The other characteristics of 3-Hydroxyindole can be summarized as: (1)ACD/LogP: 1.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.41; (4)ACD/LogD (pH 7.4): 1.41; (5)ACD/BCF (pH 5.5): 6.9; (6)ACD/BCF (pH 7.4): 6.9; (7)ACD/KOC (pH 5.5): 138.65; (8)ACD/KOC (pH 7.4): 138.63; (9)H bond acceptors: 2; (10)H bond donors: 2; (11)Freely Rotating Bonds: 1; (12)Polar Surface Area: 14.16 Å2; (13)Index of Refraction: 1.739; (14)Molar Refractivity: 40.41 cm3; (15)Molar Volume: 100.3 cm3; (16)Polarizability: 16.01×10-24cm3; (17)Surface Tension: 65.8 dyne/cm; (18)Density: 1.327 g/cm3; (19)Flash Point: 161.4 °C; (20)Enthalpy of Vaporization: 61.03 kJ/mol; (21)Boiling Point: 343.2 °C at 760 mmHg; (22)Vapour Pressure: 3.61E-05 mmHg at 25 °C.

Preparation of 3-Hydroxyindole: this chemical can be prepared by Ethyl o-azidobenzoyl(phenyl)acetate.



This reaction needs spray vacuum pyrolysis at temperature of 350 °C. The reaction time is 1 hour. The yield is 30 %.

People can use the following data to convert to the molecule structure.
(1)SMILES:Oc2c1ccccc1nc2
(2)InChI:InChI=1/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H
(3)InChIKey:PCKPVGOLPKLUHR-UHFFFAOYAR
(4)Std. InChI:InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H
(5)Std. InChIKey:PCKPVGOLPKLUHR-UHFFFAOYSA-N

Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
FULL JOINT 100PLUS view >
Registered companies:
Registrant / Supplier details Latest dossier received
Afton Chemical Ltd 2016
BASF SE 2015
Envigo Consulting Limited 2016
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1B

Specific target organ toxicity \u2013 repeated exposure, Category 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

H373 May cause damage to organs through prolonged or repeated exposure

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.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

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.

P314 Get medical advice/attention if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:262.285461g/mol
  • Molecular Formula:C6H14O.1/4TI
  • Exact Mass:262.091137
  • Monoisotopic Mass:262.091137
  • Complexity:202
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:0
  • Heavy Atom Count:19
  • 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
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