2-chloro-6-methyl-4a,8a-dihydroquinoline-3-carbaldehyde

• ChemBase ID: 40546
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: C1(=CC2C(N=C1Cl)C=CC(=C2)C)C=O
• Canonical SMILES: O=CC1=CC2C=C(C)C=CC2N=C1Cl
• InChI: InChI=1S/C11H10ClNO/c1-7-2-3-10-8(4-7)5-9(6-14)11(12)13-10/h2-6,8,10H,1H3
• InChIKey: ULRUSTJZUWACSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methyl-4a,8a-dihydroquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-6-methyl-4a,8a-dihydroquinoline-3-carbaldehyde
• Synonyms: 2-Chloro-6-methyl-4a,8a-dihydro-3-quinolinecarbaldehyde

Database IDs

• MDL Number: MFCD03001203
• PubChem SID: 162045309
• PubChem CID: 2763535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6045834
• LogD (pH = 7.4): 1.6046807
• Log P: 1.6046818
• Molar Refractivity: 59.7689 cm^3
• Polarizability: 21.454456 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%