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Home> Hot Product Listed 1   > 1H-Indol-3-ol
64-75-5 structure

1H-Indol-3-ol

Iupac Name:(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CAS No.:64-75-5
Molecular Weight:444.44
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=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1
InChkey
NWXMGUDVXFXRIG-WESIUVDSSA-N
Canonical Smiles
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O
Isomers Smiles
C[C@@]1(C2CC3C(C(=O)/C(=C(/N)\O)/C(=O)[C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)
N(C)C)O.Cl
Properties
Appearance
yellow -green powder.
Density
1.47
Melting Point
223℃
Vapour
5.82E-27mmHg at 25°C
Refractive Index
-253 ° (C=0.5, 0.1mol/L HCl)
Flash Point
260.3°C
Alpha
-252 o (C=0.5, H2O)
HS Code
29413000
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S26;S36
HazardClass
3
Safety
Hazard Codes:Xi
Hazard Note:Irritant
Transport
HAZARD
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 >
Registered companies:
Registrant / Supplier details Latest dossier received
OLON Spa 2016
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Reproductive toxicity, Category 2

Reproductive toxicity, Additional category for effects on or via lactation

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H361 Suspected of damaging fertility or the unborn child

H362 May cause harm to breast-fed children

H413 May cause long lasting harmful effects to aquatic life

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.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

P263 Avoid contact during pregnancy and while nursing.

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/...

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.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:444.44g/mol
  • Molecular Formula:C6H14O.1/4TI
  • Compound Is Canonicalized:True
  • XLogP3-AA:_2
  • Exact Mass:444.153
  • Monoisotopic Mass:444.153
  • Complexity:971
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:182A^2
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:5
  • 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: AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADWzBmAQyBoNAAgCI AqFSEAKCAAAgIAAIiAHOCMgJJz6KkTKEcAAn4BEJmQf+/veugAABAAAYAADAAAYAADAAAAAAAAAA AA==
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  • Fax:86-571-85829153
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