7-fluoro-2,3-dihydro-1H-indole-2,3-dione

• ChemBase ID: 11768
• Molecular Formular: C8H4FNO2
• Molecular Mass: 165.1212632
• Monoisotopic Mass: 165.02260659
• SMILES: C1(=O)c2c(NC1=O)c(ccc2)F
• Canonical SMILES: O=C1Nc2c(C1=O)cccc2F
• InChI: InChI=1S/C8H4FNO2/c9-5-3-1-2-4-6(5)10-8(12)7(4)11/h1-3H,(H,10,11,12)
• InChIKey: HGBGVEOXPHGSOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2,3-dihydro-1H-indole-2,3-dione
• IUPAC Traditional name: 7-fluoro-1H-indole-2,3-dione
• Synonyms: 7-Fluoro-1H-indole-2,3-dione; 7-Fluoroisatin; 7-fluoro-2,3-dihydro-1H-indole-2,3-dione; 7-Fluoroindole-1H-2,3-dione; 7-Fluoroisatin; 7-氟吲哚满二酮; 7-氟-2,3-吲哚二酮; 7-氟靛红

Database IDs

• CAS Number: 317-20-4
• EC Number: None
• MDL Number: MFCD01569508
• PubChem SID: 24885469; 160975075
• PubChem CID: 586418

CALCULATED PROPERTIES

• Acid pKa: 8.034222
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7430413
• LogD (pH = 7.4): 1.6585748
• Log P: 1.7442455
• Molar Refractivity: 40.6914 cm^3
• Polarizability: 14.318625 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 196°C; 192-196 °C; 193-195°C
• Hydrophobicity(logP): 0.971

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43; 36/37/38
• Safety Statements: 26-37; 37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C8H4FNO2

DETAILS

Sigma Aldrich - 679119

Packaging
5 g in glass bottle