9-hydroxy-9H-fluorene-9-carboxylic acid

• ChemBase ID: 122855
• Molecular Formular: C14H10O3
• Molecular Mass: 226.2274
• Monoisotopic Mass: 226.06299418
• SMILES: C1(c2c(c3c1cccc3)cccc2)(C(=O)O)O
• Canonical SMILES: OC(=O)C1(O)c2ccccc2c2c1cccc2
• InChI: InChI=1S/C14H10O3/c15-13(16)14(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,17H,(H,15,16)
• InChIKey: GXAMYUGOODKVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-9H-fluorene-9-carboxylic acid
• IUPAC Traditional name: flurenol
• Synonyms: 9-Hydroxyfluorene-9-carboxylic acid; Flurenol; 9-Hydroxy-9-fluorenecarboxylic acid; 9-hydroxy-9H-fluorene-9-carboxylic acid; 9-羟基芴-9-羧酸; 芴醇; 9-羟基-9-芴甲酸

Database IDs

• CAS Number: 467-69-6
• EC Number: 207-397-1
• MDL Number: MFCD00001137
• Beilstein Number: 1314711
• PubChem SID: 24850882; 162217208
• PubChem CID: 10087

CALCULATED PROPERTIES

• Acid pKa: 3.7545693
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48544335
• LogD (pH = 7.4): -1.051134
• Log P: 2.2315266
• Molar Refractivity: 62.5603 cm^3
• Polarizability: 25.345848 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-166 °C(lit.); ca 164°C dec.

Safety Information

• RTECS: LL6480000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082; UN3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 51/53
• Safety Statements: 61
• TSCA Listed: 是
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273; P273-P391-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H10O3

DETAILS

Sigma Aldrich - 180637

Packaging
25, 100 g in glass bottle