2-chloro-8-methylquinoline-3-carbonitrile

• ChemBase ID: 62496
• Molecular Formular: C11H7ClN2
• Molecular Mass: 202.63968
• Monoisotopic Mass: 202.02977591
• SMILES: n1c(c(C#N)cc2c1c(ccc2)C)Cl
• Canonical SMILES: N#Cc1cc2cccc(c2nc1Cl)C
• InChI: InChI=1S/C11H7ClN2/c1-7-3-2-4-8-5-9(6-13)11(12)14-10(7)8/h2-5H,1H3
• InChIKey: LEHPWUWENXRLSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-8-methylquinoline-3-carbonitrile
• IUPAC Traditional name: 2-chloro-8-methylquinoline-3-carbonitrile
• Synonyms: 2-Chloro-8-methyl-quinoline-3-carbonitrile; 2-CHLORO-8-METHYLQUINOLINE-3-CARBONITRILE

Database IDs

• CAS Number: 136812-21-0
• MDL Number: MFCD08437565
• PubChem SID: 162028235
• PubChem CID: 15707538

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3246398
• LogD (pH = 7.4): 3.3246398
• Log P: 3.3246398
• Molar Refractivity: 56.6082 cm^3
• Polarizability: 22.489916 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%