quinoxaline-6-carbonyl chloride

• ChemBase ID: 80583
• Molecular Formular: C9H5ClN2O
• Molecular Mass: 192.6018
• Monoisotopic Mass: 192.00904047
• SMILES: n1c2cc(ccc2ncc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C9H5ClN2O/c10-9(13)6-1-2-7-8(5-6)12-4-3-11-7/h1-5H
• InChIKey: UTEQROVYZDJSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxaline-6-carbonyl chloride
• IUPAC Traditional name: quinoxaline-6-carbonyl chloride
• Synonyms: 6-(Chlorocarbonyl)quinoxaline; Quinoxaline-6-carbonyl chloride; 6-quinoxalinecarbonyl chloride

Database IDs

• CAS Number: 258503-93-4
• MDL Number: MFCD02682002
• PubChem SID: 162067703
• PubChem CID: 2776328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4899774
• LogD (pH = 7.4): 1.4899907
• Log P: 1.489991
• Molar Refractivity: 48.5651 cm^3
• Polarizability: 19.799322 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%