9-oxo-9H-fluorene-4-carbonyl chloride

• ChemBase ID: 140195
• Molecular Formular: C14H7ClO2
• Molecular Mass: 242.65718
• Monoisotopic Mass: 242.01345714
• SMILES: c1ccc2c(c1)c1c(cccc1C(=O)Cl)C2=O
• Canonical SMILES: ClC(=O)c1cccc2c1c1ccccc1C2=O
• InChI: InChI=1S/C14H7ClO2/c15-14(17)11-7-3-6-10-12(11)8-4-1-2-5-9(8)13(10)16/h1-7H
• InChIKey: XKCGWCQMEUASJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-oxo-9H-fluorene-4-carbonyl chloride
• IUPAC Traditional name: 9-oxofluorene-4-carbonyl chloride
• Synonyms: 9-Oxo-4-fluorenecarbonyl chloride; 9-Fluorenone-4-carbonyl chloride; 9-氧代-4-芴甲酰氯; 9-芴酮-4-甲酰氯

Database IDs

• CAS Number: 7071-83-2
• MDL Number: MFCD00009931
• PubChem SID: 24855005; 162234439
• PubChem CID: 610142

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2974908
• LogD (pH = 7.4): 3.2974908
• Log P: 3.2974908
• Molar Refractivity: 66.8264 cm^3
• Polarizability: 26.351688 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-40
• Safety Statements: 26-36/37/39-45
• RID/ADR: UN 3261 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Impurities: <2% dichloromethane
• Empirical Formula (Hill Notation): C14H7ClO2

DETAILS

Sigma Aldrich - 249580

Packaging
1, 10 g in glass bottle