methyl 9-hydroxy-9H-fluorene-9-carboxylate

• ChemBase ID: 157075
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: COC(=O)C1(c2ccccc2c2c1cccc2)O
• Canonical SMILES: COC(=O)C1(O)c2ccccc2c2c1cccc2
• InChI: InChI=1S/C15H12O3/c1-18-14(16)15(17)12-8-4-2-6-10(12)11-7-3-5-9-13(11)15/h2-9,17H,1H3
• InChIKey: AJKQZRAAQMBNKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-hydroxy-9H-fluorene-9-carboxylate
• IUPAC Traditional name: methyl 9-hydroxyfluorene-9-carboxylate
• Synonyms: Methyl 9-hydroxyfluorene-9-carboxylate; Flurenol-methyl ester; 9-羟基芴-9-羧酸甲酯; 芴醇甲酯

Database IDs

• CAS Number: 1216-44-0
• MDL Number: MFCD00055367
• Beilstein Number: 2943173
• PubChem SID: 162251212; 24869024
• PubChem CID: 267210

CALCULATED PROPERTIES

• Acid pKa: 11.1604185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3774197
• LogD (pH = 7.4): 2.3773453
• Log P: 2.3774207
• Molar Refractivity: 67.3294 cm^3
• Polarizability: 27.451479 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

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

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H12O3

DETAILS

Sigma Aldrich - 31520

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 45510

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH