3D Mol Similar

7-Chloroquinolin-4-ol

Iupac Name：7-chloro-1H-quinolin-4-one

CAS No.: 86-99-7

Molecular Weight：179.60304

Modify Date.: 2022-11-29 04:31

Introduction:

Pharmaceutical and dye intermediates.?It can be used to synthesize anti-cancer drug chloroquine phosphate.

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1. Names and Identifiers

1.1 Name: 7-Chloroquinolin-4-ol
1.2 Synonyms: 4-Hydroxy-7-chloroquinoline 4-Quinolinol, 7-chloro- 7-CHLORO-4(1H)-QUINOLINONE 7-Chloro-4(1H)-quinolinone([2383-97-8]) 7-CHLORO-4-HYDROQUINOLINE 7-Chloro-4-hydroxyquinoline 7-CHLORO-4-QUINOLINOL 7-chloroquinolin-4-ol NSC 38928

1.3 CAS No.: 86-99-7

1.4 CID: 66593

1.5 EINECS(EC#): 201-715-2

1.6 Molecular Formula: C9H6ClNO (isomer)

1.7 Inchi: InChI=1S/C9H6ClNO/c10-6-1-2-7-8(5-6)11-4-3-9(7)12/h1-5H,(H,11,12)

1.8 InChkey: XMFXTXKSWIDMER-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC2=C(C=C1Cl)NC=CC2=O

1.10 Isomers Smiles: C1=CC2=C(C=C1Cl)NC=CC2=O

2. Properties

2.1 Density: 1.339

2.1 Melting point: 276-279℃

2.1 Boiling point: 302.8 °C at 760 mmHg

2.1 Refractive index: 1.608

2.1 Flash Point: 136.9 °C

2.1 Precise Quality: 179.01400

2.1 PSA: 33.12000

2.1 logP: 2.59380

2.1 Appearance: colorless crystalline needle

2.2 Storage: Ambient temperatures.

2.3 pKa: 3.86±0.40(Predicted)

2.4 Water Solubility: slightly soluble in water, soluble in water.

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S26;S37/39

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

3.1 WGK Germany: 3

3.1 Safety: Hazard Codes: Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37/39:Wear suitable gloves and eye/face protection.
WGK Germany: 3

3.2 Specification: 7-Chloroquinolin-4-ol , with CAS number of 86-99-7, can be called 4-quinolinol, 7-chloro- ; 7-Chloro-4-Hydroxyquinoline ; 7-Chloro-4-quinolinol .

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

5. NMR Spectrum

6. Synthesis Route

86-99-7Total: 3 Synthesis Route

86-98-6 161 Suppliers

91-22-5 113 Suppliers

612-61-3 36 Suppliers

86-99-7 49 Suppliers

Literatures:
Tetrahedron Letters, , vol. 50, # 35 p. 4989 - 4993
Yield: ~4%

21617-15-2 5 Suppliers

86-99-7 49 Suppliers

611-36-9 192 Suppliers

Literatures:
US4412076 A1, ;
Yield: null

25063-49-4

86-99-7 49 Suppliers

23443-05-2 3 Suppliers

Literatures:
Madrid, Peter B.; Sherrill, John; Liou, Ally P.; Weisman, Jennifer L.; DeRisi, Joseph L.; Guy, R. Kiplin Bioorganic and Medicinal Chemistry Letters, 2005 , vol. 15, # 4 p. 1015 - 1018
Yield: null

7. Other Information

7.0 Mesh Entry Terms: 7-chloro-4-hydroxyquinoline

8. Computational chemical data

Molecular Weight: 179.60304g/mol
Molecular Formula: C₉H₆ClNO
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 179.0137915
Monoisotopic Mass: 179.0137915
Complexity: 227
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 29.1
Heavy Atom Count: 12
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: AAADcYByIAAEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgIQAAAADA7BmCQwwILAAACIAqRWQACCAAAlBwAIiIEIZsgIIDrBl5GEIYhgkABIyccYiICOBAAAAAICAAAIAAAABAQAAAAAAAAAAA==

9. Recommended Suppliers

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High quality 7-Chloroquinolin-4-Ol supplier in China

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