3D Mol Similar

T6817638

Iupac Name：6-chloro-1H-indole

CAS No.：17422-33-2

Molecular Weight：151.59294

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1. Names and Identifiers

1.1 Name: T6817638
1.2 Synonyms: 4-methyl-n-[2-(1h-pyrazol-1-yl)phenyl]piperidine-1-carboxamide MCULE-1442654990 MOLPORT-009-553-555 Z434464256 ZINC58279875

1.3 CAS No.: 17422-33-2

1.4 CID: 87111

1.5 Molecular Formula: C₂₈H₂₈N₄O₃ (isomer)

1.6 Inchi: InChI=1S/C8H6ClN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H

1.7 InChkey: YTYIMDRWPTUAHP-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC(=CC2=C1C=CN2)Cl

1.9 Isomers Smiles: C1=CC(=CC2=C1C=CN2)Cl

2. Properties

3.1 Melting point: 88-91℃

3.1 Refractive index: 1.688

3.1 Vapour pressure: 0.00309mmHg at 25°C

3.1 Precise Quality: 151.01900

3.1 PSA: 15.79000

3.1 logP: 2.82130

3. Safety and Handling

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S37/39

4.1 RIDADR: NONH for all modes of transport

4.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

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	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：151.59294g/mol
Molecular Formula：C_₂₈H_₂₈N_₄O_₃
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：151.0188769
Monoisotopic Mass：151.0188769
Complexity：126
Rotatable Bond Count：0
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：0
Topological Polar Surface Area：15.8
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

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