2-methyl-2H-indazole-3-carbonyl chloride

• ChemBase ID: 101266
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: c1(n(nc2c1cccc2)C)C(=O)Cl
• Canonical SMILES: ClC(=O)c1n(C)nc2c1cccc2
• InChI: InChI=1S/C9H7ClN2O/c1-12-8(9(10)13)6-4-2-3-5-7(6)11-12/h2-5H,1H3
• InChIKey: MVHHZBVZNGCEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2H-indazole-3-carbonyl chloride
• IUPAC Traditional name: 2-methylindazole-3-carbonyl chloride
• Synonyms: 2-methyl-2H-indazole-3-carbonyl chloride

Database IDs

• CAS Number: 181071-92-1
• MDL Number: MFCD08271924
• PubChem SID: 162086839
• PubChem CID: 7537582

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8873454
• LogD (pH = 7.4): 1.8873466
• Log P: 1.8873466
• Molar Refractivity: 62.0318 cm^3
• Polarizability: 20.16759 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%