3D Mol Similar

6-CHLOROQUINOLINE

Iupac Name：6-chloroquinoline

CAS No.: 612-57-7

Molecular Weight：163.604

Modify Date.: 2022-11-29 07:42

Introduction:

beige to brown crystals

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1. Names and Identifiers

1.1 Name: 6-CHLOROQUINOLINE
1.2 Synonyms: 6-chloro-quinolin AKOS 100 NSC 4682 Quinoline, 6-chloro-

1.3 CAS No.: 612-57-7

1.4 CID: 69163

1.5 EINECS(EC#): 210-314-1

1.6 Molecular Formula: C9H6ClN (isomer)

1.7 Inchi: InChI=1S/C9H6ClN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H

1.8 InChkey: GKJSZXGYFJBYRQ-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC2=C(C=CC(=C2)Cl)N=C1

1.10 Isomers Smiles: C1=CC2=C(C=CC(=C2)Cl)N=C1

2. Properties

2.1 Density: 1.27

2.1 Melting point: 41-43℃

2.1 Boiling point: 126-127℃ (10 mmHg)

2.1 Refractive index: 1.652

2.1 Flash Point: 113℃

2.1 Precise Quality: 163.01900

2.1 PSA: 12.89000

2.1 logP: 2.88820

2.1 Appearance: light yellow crystals

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: beige to brown crystals 6-CHLOROQUINOLINESupplier

2.4 pKa: 4.18±0.10(Predicted)

2.5 Water Solubility: Insoluble in water.

2.6 StorageTemp: 0-10°C

3. Use and Manufacturing

3.1 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. Safety and Handling

4.1 Symbol: GHS07

4.1 Hazard Codes: Xi

4.1 Signal Word: Warning

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S37/39

4.1 Hazard Declaration: H315-H319-H335

4.1 RIDADR: 25kgs

4.1 Caution Statement: P261-P305 + P351 + P338

4.1 WGK Germany: 3

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

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6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 90 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : KBr disc

IR : liquid film

Mass

7. Synthesis Route

612-57-7Total: 1 Synthesis Route

51217-93-7

612-57-7 102 Suppliers

539-03-7 77 Suppliers

Literatures:
Todoriki, Reiko; Ono, Machiko; Tamura, Shinzo Chemical and Pharmaceutical Bulletin, 1983 , vol. 31, # 12 p. 4277 - 4285
Yield: ~3%

8. Other Information

8.0 Usage: 6-Chloroquinoline may be used in the synthesis of 3-methyl-3H-imidazo[4,5-f]quinolin-2-amine. It may be used as catalyst for high yield preparation of ethoxycarbonyl isothiocyanate. Catalyst for high yield preparation of ethoxycarbonyl isothiocyanate. The standard molar enthalpy of formation of 6-chloroquinoline has been derived from the standard molar enthalpy of combustion and was evaluated in terms of molecular structure.

8.1 Manufacturing Info: Quinoline, 6-chloro-: INACTIVE

9. Computational chemical data

Molecular Weight: 163.604g/mol
Molecular Formula: C₉H₆ClN
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 163.0188769
Monoisotopic Mass: 163.0188769
Complexity: 138
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 12.9
Heavy Atom Count: 11
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: AAADcYByAAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAIAAAAADArBHiQ8wPIIEACgAzRnRACCgCAxByAI2CA4ZpgIIOLBk5GEIAhggADIyAcQgIAOAABAIAACAAAAAIBAAAQAAAAAAAAAAA==