2-chloro-8-methylquinoline-3-carbaldehyde

• ChemBase ID: 113298
• Molecular Formular: C11H8ClNO
• Molecular Mass: 205.64032
• Monoisotopic Mass: 205.02944156
• SMILES: n1c(c(cc2c1c(ccc2)C)C=O)Cl
• Canonical SMILES: O=Cc1cc2cccc(c2nc1Cl)C
• InChI: InChI=1S/C11H8ClNO/c1-7-3-2-4-8-5-9(6-14)11(12)13-10(7)8/h2-6H,1H3
• InChIKey: YPBRSXNRWFUUOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-8-methylquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-8-methylquinoline-3-carbaldehyde
• Synonyms: 2-chloro-8-methyl-3-quinolinecarbaldehyde; 2-Chloro-8-methylquinoline-3-carboxaldehyde; 2-Chloro-8-methylquinoline-3-carbaldehyde; 2-Chloro-8-methyl-quinoline-3-carbaldehyde; 2-氯-8-甲基喹啉-3-甲醛

Database IDs

• CAS Number: 73568-26-0
• MDL Number: MFCD02227041
• PubChem SID: 162097952; 24878097
• PubChem CID: 689082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1810455
• LogD (pH = 7.4): 3.181046
• Log P: 3.181046
• Molar Refractivity: 57.4706 cm^3
• Polarizability: 22.543228 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-141 °C(lit.); 139 - 141°C
• Partition Coefficient: 3.363
• Hydrophobicity(logP): 3.216

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C11H8ClNO

DETAILS

Sigma Aldrich - 535656

Packaging
1 g in glass bottle