2-(9H-fluoren-9-yl)acetic acid

• ChemBase ID: 75075
• Molecular Formular: C15H12O2
• Molecular Mass: 224.25458
• Monoisotopic Mass: 224.08372962
• SMILES: O=C(CC1c2c(cccc2)c2ccccc12)O
• Canonical SMILES: OC(=O)CC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C15H12O2/c16-15(17)9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14H,9H2,(H,16,17)
• InChIKey: WFSMJMTYIMFHPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(9H-fluoren-9-yl)acetic acid
• IUPAC Traditional name: 9H-fluoren-9-ylacetic acid
• Synonyms: 9H-Fluorene-9-acetic acid; 9-Fluorenylacetic acid; 9-Fluoreneacetic acid; Fluorene-9-acetic acid; 9-芴基乙酸; 9-芴乙酸; 芴-9-乙酸

Database IDs

• CAS Number: 6284-80-6
• MDL Number: MFCD00013262
• Beilstein Number: 1969039
• PubChem SID: 162039993; 24859754
• PubChem CID: 94852

CALCULATED PROPERTIES

• Acid pKa: 4.7203865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3047857
• LogD (pH = 7.4): 0.527245
• Log P: 3.1503654
• Molar Refractivity: 65.6884 cm^3
• Polarizability: 26.616135 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-135 °C(lit.); 133-135°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: rat ... Akr1b1(24192)

Product Information

• Purity: 99%; 99.5+%
• Empirical Formula (Hill Notation): C15H12O2

DETAILS

Sigma Aldrich - 328898

Packaging
1 g in glass bottle