Quinoline-5-carboxaldehyde
- Iupac Name:quinoline-5-carbaldehyde
- CAS No.: 22934-41-4
- Molecular Weight:157.172
- Modify Date.: 2022-11-22 15:54
- Introduction:
General procedure: To a solution of 15 13a (100mg, 0.48mmol) in dry 52 THF (1.5mL) at?78°C 21 nBuLi (2.5M in 201 n-hexane, 300μL, 0.72mmol) was added dropwise. The resulting solution turned to red and 20 DMF (192μL, 2.49mmol) was added. After 10minat?78°C the mixture was quenched with 66 water. The reaction was poured into a saturated aqueous solution of 202 NaHCO
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1. Names and Identifiers
- 1.1 Name
- Quinoline-5-carboxaldehyde
- 1.2 Synonyms
5-Formylquinoline 5-Formylquinoline, 5-Formyl-1-azanaphthalene 5-Quinolinecarbaldehyde CHEMBRDG-BB 4300479 Quinoline-5-carbaldehyde(QUC) quinoline-5-carbaldehyde(SALTDATA: FREE) RARECHEM AK ML 0025
- 1.3 CAS No.
- 22934-41-4
- 1.4 CID
- 3543386
- 1.5 EINECS(EC#)
- 000-000-0
- 1.6 Molecular Formula
- C10H7NO (isomer)
- 1.7 Inchi
- InChI=1S/C10H7NO/c12-7-8-3-1-5-10-9(8)4-2-6-11-10/h1-7H
- 1.8 InChIkey
- BNEVFKZLYCGDFG-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=CC(=C2C=CC=NC2=C1)C=O
- 1.10 Isomers Smiles
- C1=CC(=C2C=CC=NC2=C1)C=O
2. Properties
- 2.1 Density
- 1.223
- 2.1 Melting point
- 95-96°C
- 2.1 Boiling point
- 314.3°Cat760mmHg
- 2.1 Refractive index
- 1.687
- 2.1 Flash Point
- 151.9°C
- 2.1 Precise Quality
- 157.05300
- 2.1 PSA
- 29.96000
- 2.1 logP
- 2.04730
- 2.1 Storage
- Air Sensitive. Ambient temperatures.
- 2.2 pKa
- 3.94±0.12(Predicted)
- 2.3 Water Solubility
- Slightly soluble in water.
4. Safety and Handling
- 4.1 Risk Statements
- 36/37/38
- 4.1 Safety Statements
- 26-36/37/39
- 4.1 Hazard Class
- IRRITANT
- 4.1 Hazard Declaration
- H302
- 4.1 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
- 4.1 Sensitive
- Air Sensitive
- 4.2 Specification
-
The Quinoline-5-carboxaldehyde with its cas register number is 22934-41-4. It also can be called as 5-Quinolinecarboxaldehyde and the Systematic name about this chemical is quinoline-5-carbaldehyde. It belongs to the following product categories, such as Aldehyde and Quinoline Derivertives.
Physical properties about Quinoline-5-carboxaldehyde are: (1)ACD/LogP: 1.36; (2)ACD/LogD (pH 5.5): 1.34; (3)ACD/LogD (pH 7.4): 1.36; (4)ACD/BCF (pH 5.5): 6.14; (5)ACD/BCF (pH 7.4): 6.31; (6)ACD/KOC (pH 5.5): 126.65; (7)ACD/KOC (pH 7.4): 130.04; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 29.96Å2; (11)Index of Refraction: 1.687; (12)Molar Refractivity: 48.93 cm3; (13)Molar Volume: 128.4 cm3; (14)Polarizability: 19.4x10-24cm3; (15)Surface Tension: 55.3 dyne/cm; (16)Enthalpy of Vaporization: 55.55 kJ/mol; (17)Vapour Pressure: 0.00047 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1cccc2ncccc12
(2)InChI: InChI=1/C10H7NO/c12-7-8-3-1-5-10-9(8)4-2-6-11-10/h1-7H
(3)InChIKey: BNEVFKZLYCGDFG-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C10H7NO/c12-7-8-3-1-5-10-9(8)4-2-6-11-10/h1-7H
(5)Std. InChIKey: BNEVFKZLYCGDFG-UHFFFAOYSA-N
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5. 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
7. Synthesis Route
22934-41-4Total: 8 Synthesis Route
9. Other Information
- 9.0 Usage
- Quinoline-5-carboxaldehyde is used as a precursor in the preparation of pharmaceuticals.
10. Computational chemical data
- Molecular Weight: 157.172g/mol
- Molecular Formula: C10H7NO
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 157.052763847
- Monoisotopic Mass: 157.052763847
- Complexity: 169
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 30
- 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: AAADcYByIAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHgAAAAAADAjhngY8wPIIEACoAzx3xACCgCA1AiAI2CE4ZNgIIPLAlZGEIQhggADIyYcciICOgAAAQAASAAAAAACAACQAAAAAAAAAAA==
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