6-fluoro-1H-indole-3-carbaldehyde

• ChemBase ID: 69724
• Molecular Formular: C9H6FNO
• Molecular Mass: 163.1484432
• Monoisotopic Mass: 163.04334204
• SMILES: [nH]1cc(c2ccc(cc12)F)C=O
• Canonical SMILES: O=Cc1c[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C9H6FNO/c10-7-1-2-8-6(5-12)4-11-9(8)3-7/h1-5,11H
• InChIKey: CWCYUOSLRVAKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 6-fluoro-1H-indole-3-carbaldehyde
• Synonyms: 6-Fluoro-3-formyl-1H-indole; 6-Fluoro-1H-indole-3-carboxaldehyde; 6-fluoro-1H-indole-3-carbaldehyde; 6-Fluoroindole-3-carboxaldehyde; 6-Fluoroindole-3-carboxaldehyde

Database IDs

• CAS Number: 2795-41-7
• MDL Number: MFCD00069703
• PubChem SID: 24894815; 162035449
• PubChem CID: 262903

CALCULATED PROPERTIES

• Acid pKa: 13.130272
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9272121
• LogD (pH = 7.4): 1.9272113
• Log P: 1.9272121
• Molar Refractivity: 43.9449 cm^3
• Polarizability: 17.079187 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow crystalline
• Melting Point: 173-176°C; 176 - 178°C
• Hydrophobicity(logP): 2.098

Safety Information

• Storage Condition: 0°C, Protect from light; Store at -20°C
• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon/Store at -20°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 95%; 95+%

DETAILS

MP Biomedicals - 02158109

Yellow crystals

Apollo Scientific Ltd - PC9685

Store at -20°C