bis(2H-inden-2-ide); dimethylhafniumbis(ylium)

• ChemBase ID: 135488
• Molecular Formular: C20H20Hf
• Molecular Mass: 438.8628
• Monoisotopic Mass: 440.10305064
• SMILES: C[Hf+2]C.c1cc2=C[CH-]C=c2cc1.c1cc2=C[CH-]C=c2cc1
• Canonical SMILES: [CH-]1C=c2c(=C1)cccc2.[CH-]1C=c2c(=C1)cccc2.C[Hf+2]C
• InChI: InChI=1S/2C9H7.2CH3.Hf/c2*1-2-5-9-7-3-6-8(9)4-1;;;/h2*1-7H;2*1H3;/q2*-1;;;+2
• InChIKey: LHOMKLPQQPTVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2H-inden-2-ide); dimethylhafniumbis(ylium)
• IUPAC Traditional name: bis(2H-inden-2-ide); dimethylhafniumbis(ylium)
• Synonyms: Bis(indenyl)dimethylhafnium(IV); 二(茚基)二甲基铪(IV)

Database IDs

• CAS Number: 49596-06-7
• MDL Number: MFCD03427278
• PubChem SID: 162229762; 24880281
• PubChem CID: 71309279

CALCULATED PROPERTIES

• Acid pKa: 18.711124
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2931
• LogD (pH = 7.4): 2.2931
• Log P: 3.2502
• Molar Refractivity: 38.1652 cm^3
• Polarizability: 16.447489 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: (C9H7)2Hf(CH3)2