methyl 2-chloro-9-hydroxy-9H-fluorene-9-carboxylate

• ChemBase ID: 157961
• Molecular Formular: C15H11ClO3
• Molecular Mass: 274.69904
• Monoisotopic Mass: 274.03967189
• SMILES: COC(=O)C1(c2ccccc2c2c1cc(cc2)Cl)O
• Canonical SMILES: COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2
• InChI: InChI=1S/C15H11ClO3/c1-19-14(17)15(18)12-5-3-2-4-10(12)11-7-6-9(16)8-13(11)15/h2-8,18H,1H3
• InChIKey: LINPVWIEWJTEEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-9-hydroxy-9H-fluorene-9-carboxylate
• IUPAC Traditional name: chlorflurecol methyl
• Synonyms: Methyl 2-chloro-9-hydroxyfluorene-9-carboxylate; Chlorflurenol-methyl; 2-氯-9-羟基芴-9-甲酸甲酯; 整形素

Database IDs

• CAS Number: 2536-31-4
• EC Number: 219-800-8
• MDL Number: MFCD00055339
• Beilstein Number: 2871254
• PubChem SID: 162252097; 24868749
• PubChem CID: 17334

CALCULATED PROPERTIES

• Acid pKa: 11.100823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9814644
• LogD (pH = 7.4): 2.981379
• Log P: 2.9814653
• Molar Refractivity: 72.1342 cm^3
• Polarizability: 29.29523 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: LL6070000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H11ClO3

DETAILS

Sigma Aldrich - 45302

Legal Information
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