methyl 2-(9H-fluoren-9-yl)acetate

• ChemBase ID: 139060
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: COC(=O)CC1c2ccccc2c2c1cccc2
• Canonical SMILES: COC(=O)CC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C16H14O2/c1-18-16(17)10-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15/h2-9,15H,10H2,1H3
• InChIKey: LZTQKAIVLZAUGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(9H-fluoren-9-yl)acetate
• IUPAC Traditional name: methyl 2-(9H-fluoren-9-yl)acetate
• Synonyms: Methyl 9-fluoreneacetate; 9-芴乙酸甲酯

Database IDs

• CAS Number: 174770-81-1
• MDL Number: MFCD00192297
• PubChem SID: 162233311
• PubChem CID: 735977

CALCULATED PROPERTIES

• Acid pKa: 16.796455
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2962594
• LogD (pH = 7.4): 3.2962594
• Log P: 3.2962594
• Molar Refractivity: 70.4575 cm^3
• Polarizability: 28.729727 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63 °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): C16H14O2