2-chloro-9-hydroxy-9H-fluorene-9-carboxylic acid

• ChemBase ID: 157862
• Molecular Formular: C14H9ClO3
• Molecular Mass: 260.67246
• Monoisotopic Mass: 260.02402183
• SMILES: c1ccc2c(c1)c1ccc(cc1C2(C(=O)O)O)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(O)(C(=O)O)c1c2cccc1
• InChI: InChI=1S/C14H9ClO3/c15-8-5-6-10-9-3-1-2-4-11(9)14(18,13(16)17)12(10)7-8/h1-7,18H,(H,16,17)
• InChIKey: SVOAUHHKPGKPQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-9-hydroxy-9H-fluorene-9-carboxylic acid
• IUPAC Traditional name: 2-chloro-9-hydroxyfluorene-9-carboxylic acid
• Synonyms: 2-Chloro-9-hydroxyflurene-9-carboxylic acid; Chlorflurenol; 2-氯-9-羟基芴-9-羧酸; 氯芴素

Database IDs

• CAS Number: 2464-37-1
• EC Number: 219-565-1
• MDL Number: MFCD00056359
• Beilstein Number: 3344166
• PubChem SID: 162251998; 24869128
• PubChem CID: 17169

CALCULATED PROPERTIES

• Acid pKa: 3.4447317
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7908308
• LogD (pH = 7.4): -0.5555985
• Log P: 2.8355713
• Molar Refractivity: 67.3651 cm^3
• Polarizability: 27.201159 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H9ClO3

DETAILS

Sigma Aldrich - 45721

Legal Information
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