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

• ChemBase ID: 149905
• Molecular Formular: C16H12O2
• Molecular Mass: 236.26528
• Monoisotopic Mass: 236.08372962
• SMILES: COC(=O)/C=C/1\c2ccccc2c2c1cccc2
• Canonical SMILES: COC(=O)/C=C/1\c2ccccc2c2c1cccc2
• InChI: InChI=1S/C16H12O2/c1-18-16(17)10-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)15/h2-10H,1H3
• InChIKey: JKKWDADOWDCWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(9H-fluoren-9-ylidene)acetate
• IUPAC Traditional name: methyl 2-(fluoren-9-ylidene)acetate
• Synonyms: Methyl 9-fluorenylideneacetate; 9-亚芴基乙酸甲酯

Database IDs

• CAS Number: 146967-87-5
• MDL Number: MFCD00192298
• PubChem SID: 24864865; 162244067
• PubChem CID: 735976

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6224918
• LogD (pH = 7.4): 3.6224918
• Log P: 3.6224918
• Molar Refractivity: 80.4599 cm^3
• Polarizability: 28.571032 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-112 °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: 95%
• Empirical Formula (Hill Notation): C16H12O2

DETAILS

Sigma Aldrich - 400041

Packaging
1, 5 g in glass bottle