2-(4-fluorophenyl)-1H-indole

• ChemBase ID: 9674
• Molecular Formular: C14H10FN
• Molecular Mass: 211.2343032
• Monoisotopic Mass: 211.07972755
• SMILES: c1ccc2c(c1)[nH]c(c2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C14H10FN/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-9,16H
• InChIKey: VLHGDCJIDNVRFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1H-indole
• IUPAC Traditional name: 2-(4-fluorophenyl)-1H-indole
• Synonyms: 2-(4-Fluorophenyl)indole; 2-(4-Fluorophenyl)indole; 2-(4-Fluorophenyl)indole 97%; 2-(4-fluorophenyl)-1H-indole; 2-(4-氟苯基)吲哚

Database IDs

• CAS Number: 782-17-2
• EC Number: 000-000-0
• MDL Number: MFCD00068178
• Beilstein Number: 744766
• PubChem SID: 160972981
• PubChem CID: 136622

CALCULATED PROPERTIES

• Acid pKa: 15.134024
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.7819362
• LogD (pH = 7.4): 3.7819362
• Log P: 3.7819362
• Molar Refractivity: 62.3746 cm^3
• Polarizability: 26.234133 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-191°C; 188-191 °C(lit.); 190-192°C
• Partition Coefficient: 4.386

Safety Information

• Storage Warning: Irritant
• 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

Product Information

• Purity: 95+%; 97%; 99%
• Empirical Formula (Hill Notation): C14H10FN