4,6-Dichloro-1H-indole-2-carboxylic acid structure

3D Mol Similar

4,6-Dichloro-1H-indole-2-carboxylic acid

: Iupac Name：4,6-dichloro-1H-indole-2-carboxylic acid; CAS No.: 101861-63-6; Molecular Weight：230.044; Modify Date.: 2022-11-24 15:39; Introduction:
4,6-Dichloro-1H-indole-2-carboxylic acid, with the chemical formula C9H5Cl2NO2 and CAS registry number 101861-63-6, is a compound known for its potential applications in various fields. This compound is characterized by its dichloro and carboxylic acid functional groups. It may have uses in pharmaceutical research and development, as well as in the synthesis of other organic compounds. Further studies are needed to explore its full range of properties and potential applications. View more+

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1. Names and Identifiers

: 1.1 Name; 4,6-Dichloro-1H-indole-2-carboxylic acid; 1.2 Synonyms; 1H-Indole-2-carboxylic acid, 4,6-dichloro- 1H-Indole-2-carboxylicacid, 4,6-dichloro- 1H-Indole-2-carboxylicacid,4,6-dichloro 3-Dccip 4,6-Dichlor-indol-2-carbonsaeure 4,6-Dichloro-1H-indole-2-carboxylicacid 4,6-Dichloroindole-2-carboxylic 4,6-dichloro-indole-2-carboxylic acid 4,6-DICHLOROINDOLE-2-CARBOXYLIC ACID 4,6-Dicloroindole-2-Carboxylic 4,6-Dicloroindole-2-carboxylic acid 6-Dichloro-1H-indole-2-carboxylic acid MDL 29951 MFCD00209870; View all

1.3 CAS No.: 101861-63-6

1.4 CID: 127988

1.5 Molecular Formula: C9H5Cl2NO2 (isomer)

1.6 Inchi: InChI=1S/C9H5Cl2NO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-3,12H,(H,13,14)

1.7 InChIkey: DHXISZKSSIWRLH-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=C(C=C(C2=C1NC(=C2)C(=O)O)Cl)Cl

1.9 Isomers Smiles: C1=C(C=C(C2=C1NC(=C2)C(=O)O)Cl)Cl

2. Properties

2.1 Density: 1.663

2.1 Melting point: 219-226°C

2.1 Boiling point: 476.9°Cat760mmHg

2.1 Refractive index: 1.73

2.1 Flash Point: 242.2°C

2.1 Precise Quality: 228.97000

2.1 PSA: 53.09000

2.1 logP: 3.17290

2.1 Color/Form: Yellow to Brown Solid

2.2 pKa: 4.10±0.30(Predicted)

2.3 StorageTemp: Sealed in dry,2-8°C

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: 22

3.1 Safety Statements: R36/37/38:Irritating to eyes, respiratory system and skin .

3.1 Hazard Declaration: H315

3.1 Caution Statement: P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

4. 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

View all

5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

6. Synthesis Route

101861-63-6Total: 4 Synthesis Route

626-43-7 87 Suppliers

101861-63-6 67 Suppliers

Literatures:
WO2014/37900 A1, ;
Yield: null

53995-82-7 53 Suppliers

101861-63-6 67 Suppliers

Literatures:
NOVARTIS AG; JIRICEK, Jan; KONDREDDI, Ravinder Reddy; SMITH, Paul William Patent: WO2014/37900 A1, 2014 ; Location in patent: Paragraph 27; 28 ;
Yield: ~85%

39943-56-1 34 Suppliers

101861-63-6 67 Suppliers

Literatures:
WO2014/37900 A1, ;
Yield: null

View all

7. Precursor and Product

precursor:

626-43-7

103855-01-2

53995-82-7

39943-56-1

product :

648417-02-1

101495-18-5

8. Other Information

8.0 Mesh Entry Terms: 2-carboxy-4,6-dichloro-(1H)-indole-3-propanoic acid

9. Computational chemical data

Molecular Weight: 230.044g/mol
Molecular Formula: C₉H₅Cl₂NO₂
Compound Is Canonicalized: True
XLogP3-AA: 3.2
Exact Mass: 228.9697338
Monoisotopic Mass: 228.9697338
Complexity: 249
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 53.1
Heavy Atom Count: 14
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: AAADcYByMAAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgIQCAAADAqBniAwyPLJkgCoAyTyTASCgCAnByAAmSGwbtgKJvLBl7GEcQhk0AHY2YeY2aGeBAAAAAKDAAAIAAAABQYAAAAAAAAAAA==

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4,6-Dichloro-1H-indole-2-carboxylic acid