8-CHLORO-4-HYDROXY-2-(TRIFLUOROMETHYL)QUINOLINE
- Iupac Name:8-chloro-2-(trifluoromethyl)-1H-quinolin-4-one
- CAS No.: 18706-22-4
- Molecular Weight:247.60100
- Modify Date.: 2022-11-24 08:59
- Introduction:
white to light yellow crystal powder
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1. Names and Identifiers
- 1.1 Name
- 8-CHLORO-4-HYDROXY-2-(TRIFLUOROMETHYL)QUINOLINE
- 1.2 Synonyms
8-chloro-2-(trifluoromethyl)-4-quinolinol 8-chloro-2-(trifluoromethyl)-4-quinolinolate 8-CHLORO-2-(TRIFLUOROMETHYL)QUINOLIN-4-OL BUTTPARK 47\04-17 HYDROXY-2-(TRIFLUOROMETHYL)QUINOLINE MFCD00276589
- 1.3 CAS No.
- 18706-22-4
- 1.4 CID
- 2736611
- 1.5 Molecular Formula
- C10H5ClF3NO (isomer)
- 1.6 Inchi
- InChI=1S/C10H5ClF3NO/c11-6-3-1-2-5-7(16)4-8(10(12,13)14)15-9(5)6/h1-4H,(H,15,16)
- 1.7 InChIkey
- SBVZSZNYPRWWNN-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC2=C(C(=C1)Cl)NC(=CC2=O)C(F)(F)F
- 1.9 Isomers Smiles
- C1=CC2=C(C(=C1)Cl)NC(=CC2=O)C(F)(F)F
2. Properties
- 2.1 Density
- 1.499g/cm3
- 2.1 Melting point
- 138 °C
- 2.1 Boiling point
- 258.6ºC at 760mmHg
- 2.1 Refractive index
- 1.567
- 2.1 Flash Point
- 110.2ºC
- 2.1 Precise Quality
- 247.00100
- 2.1 PSA
- 33.12000
- 2.1 logP
- 3.61260
- 2.1 Appearance
- white to light yellow crystal powder
- 2.2 Storage
- Ambient temperatures.
- 2.3 Chemical Properties
- white to light yellow crystal powder 8-CHLORO-4-HYDROXY-2-(TRIFLUOROMETHYL)QUINOLINESupplier
- 2.4 pKa
- 6.21±0.40(Predicted)
- 2.5 StorageTemp
- Sealed in dry,2-8°C
3. Safety and Handling
- 3.1 Hazard Codes
- Xi
- 3.1 Risk Statements
- R36/37/38
- 3.1 Safety Statements
- S26-S36/37/39-S37/39
- 3.1 Hazard Class
- IRRITANT
- 3.1 Hazard Declaration
- H302
- 3.1 Caution Statement
- P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, P501
- 3.1 Safety
-
Safty information about 8-Chloro-2-(trifluoromethyl)-4-quinolinol (CAS NO.18706-22-4) is:
Hazard Codes:
Xi
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S37/39:Wear suitable gloves and eye/face protection.
Hazard Note: Irritant
- 3.2 Specification
-
8-Chloro-2-(trifluoromethyl)-4-quinolinol , its cas register number is 18706-22-4. It also can be called 8-Chloro-4-Hydroxy-2-(Trifluoromethyl)Quinoline ; 8-Chloro-2-(Trifluoromethyl)Quinolin-4-Ol ; 8-Chloro-4-hydroxy-2-(trifluoromethyl)quinoline 97% .It is a white to light yellow crystal powder.
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
5. Other Information
- 5.0 Chemical Properties
- white to light yellow crystal powder
6. Computational chemical data
- Molecular Weight: 247.60100g/mol
- Molecular Formula: C10H5ClF3NO
- Compound Is Canonicalized: True
- XLogP3-AA: 3.1
- Exact Mass: 247.0011760
- Monoisotopic Mass: 247.0011760
- Complexity: 339
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 29.1
- Heavy Atom Count: 16
- 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: AAADcYByIYAEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHwIQAAAADA6BmDAwwILAAACIAqRSQACCAAAlBwAIiAEARsgIIDrBl5HEIYhggADIyccYiICOAAAAIAACABAAAABAAAQAIAAAAAAAAA==
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