5-fluoro-1H-indole-3-carbaldehyde

• ChemBase ID: 58995
• Molecular Formular: C9H6FNO
• Molecular Mass: 163.1484432
• Monoisotopic Mass: 163.04334204
• SMILES: c1(ccc2[nH]cc(c2c1)C=O)F
• Canonical SMILES: O=Cc1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C9H6FNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-5,11H
• InChIKey: YUAJKGBLPVLADK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-fluoro-1H-indole-3-carbaldehyde
• Synonyms: 5-Fluoro-1H-indole-3-carbaldehyde; 5-Fluoro-3-formyl-1H-indole; 5-Fluoro-1H-indole-3-carboxaldehyde; 5-Fluoro-3-formylindole; 5-Fluoroindole-3-carboxaldehyde; 5-FLUOROINDOLE-3-CARBOXALDEHYDE; 5-氟吲哚-3-甲醛

Database IDs

• CAS Number: 2338-71-8
• MDL Number: MFCD00022719
• Beilstein Number: 1449216
• PubChem SID: 162063758; 24894805
• PubChem CID: 259089

CALCULATED PROPERTIES

• Acid pKa: 13.571846
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9272121
• LogD (pH = 7.4): 1.9272118
• Log P: 1.9272121
• Molar Refractivity: 43.9449 cm^3
• Polarizability: 17.079178 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless to yellow crystalline
• Melting Point: 163 - 165°C; 164°C; 170-172°C
• Hydrophobicity(logP): 2.179

Safety Information

• Storage Condition: 0°C, Protect from light
• Storage Warning: Air Sensitive; IRRITANT; Irritant/Light Sensitive/Air 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; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C9H6FNO

DETAILS

MP Biomedicals - 02158108

Yellowish-green crystals