9H-fluorene-9-carboxylic acid

• ChemBase ID: 91079
• Molecular Formular: C14H10O2
• Molecular Mass: 210.228
• Monoisotopic Mass: 210.06807956
• SMILES: OC(=O)C1c2c(cccc2)c2c1cccc2
• Canonical SMILES: OC(=O)C1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C14H10O2/c15-14(16)13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13H,(H,15,16)
• InChIKey: DNVJGJUGFFYUPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluorene-9-carboxylic acid
• IUPAC Traditional name: 9-carboxyfluorene
• Synonyms: 9-Carboxy-9H-fluorene; 9H-Fluorene-9-carboxylic acid 98%; 9-FLUORENECARBOXYLIC ACID; Fluorene-9-carboxylic acid; 芴-9-羧酸

Database IDs

• CAS Number: 1989-33-9
• EC Number: 217-866-2
• MDL Number: MFCD00001136
• Beilstein Number: 1911728
• PubChem SID: 24894765; 162077783
• PubChem CID: 74809

CALCULATED PROPERTIES

• Acid pKa: 4.467913
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8924847
• LogD (pH = 7.4): 0.1270193
• Log P: 2.9617639
• Molar Refractivity: 61.1133 cm^3
• Polarizability: 24.76721 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226-232°C; 228-230°C; 228-231 °C(lit.)
• Flash Point: 230°C; 230°C(446°F)

Safety Information

• Storage Warning: Harmful/Irritant
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

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

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C14H10O2

DETAILS

MP Biomedicals - 05207886

MP Biomedicals Rare Chemical collection

Sigma Aldrich - F1409

Packaging
10 g in poly bottle
25 g in glass bottle