2,7-di-tert-butyl-9H-fluorene-9-carboxylic acid

• ChemBase ID: 146206
• Molecular Formular: C22H26O2
• Molecular Mass: 322.44064
• Monoisotopic Mass: 322.19328007
• SMILES: CC(C)(C)c1ccc2c(c1)C(c1c2ccc(c1)C(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)C1c2cc(ccc2c2c1cc(cc2)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C22H26O2/c1-21(2,3)13-7-9-15-16-10-8-14(22(4,5)6)12-18(16)19(20(23)24)17(15)11-13/h7-12,19H,1-6H3,(H,23,24)
• InChIKey: URUVGZSOUVLVLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-di-tert-butyl-9H-fluorene-9-carboxylic acid
• IUPAC Traditional name: 2,7-di-tert-butyl-9H-fluorene-9-carboxylic acid
• Synonyms: 2,7-Di-tert-butylfluorene-9-carboxylic acid; 2,7-二叔丁基芴-9-甲酸

Database IDs

• CAS Number: 351003-13-9
• MDL Number: MFCD03094029
• PubChem SID: 24878892; 162240405
• PubChem CID: 4419975

CALCULATED PROPERTIES

• Acid pKa: 4.772068
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2501435
• LogD (pH = 7.4): 3.4742484
• Log P: 6.0518765
• Molar Refractivity: 98.4451 cm^3
• Polarizability: 39.37299 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 185-187 °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%
• Empirical Formula (Hill Notation): C22H26O2

DETAILS

Sigma Aldrich - 546372

Packaging
5 g in glass bottle