2-chloro-6-methylquinoline-3-carbaldehyde

• ChemBase ID: 59375
• Molecular Formular: C11H8ClNO
• Molecular Mass: 205.64032
• Monoisotopic Mass: 205.02944156
• SMILES: c1(ccc2c(c1)cc(c(n2)Cl)C=O)C
• Canonical SMILES: O=Cc1cc2cc(C)ccc2nc1Cl
• InChI: InChI=1S/C11H8ClNO/c1-7-2-3-10-8(4-7)5-9(6-14)11(12)13-10/h2-6H,1H3
• InChIKey: FSLNYYZJXMGKHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methylquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-6-methylquinoline-3-carbaldehyde
• Synonyms: 2-Chloro-6-methylquinoline-3-carboxaldehyde; 2-Chloro-6-methylquinoline-3-carbaldehyde; 2-Chloro-6-methylquinoline-3-carboxaldehyde; 2-Chloro-6-methyl-quinoline-3-carbaldehyde; 2-氯-6-甲基喹啉-3-甲醛

Database IDs

• CAS Number: 73568-27-1
• MDL Number: MFCD01912773
• PubChem SID: 24878095; 162064138
• PubChem CID: 689081

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1810453
• LogD (pH = 7.4): 3.181046
• Log P: 3.181046
• Molar Refractivity: 57.4706 cm^3
• Polarizability: 22.542137 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-125 °C(lit.); 125 - 127°C
• Partition Coefficient: 3.402
• Hydrophobicity(logP): 3.216

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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+%; 96%
• Empirical Formula (Hill Notation): C11H8ClNO

DETAILS

Sigma Aldrich - 535648

Packaging
5 g in glass bottle