5-fluoro-2-methyl-1H-indole

• ChemBase ID: 67598
• Molecular Formular: C9H8FN
• Molecular Mass: 149.1649232
• Monoisotopic Mass: 149.06407748
• SMILES: [nH]1c(cc2cc(ccc12)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C9H8FN/c1-6-4-7-5-8(10)2-3-9(7)11-6/h2-5,11H,1H3
• InChIKey: JJIUISYYTFDATN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methyl-1H-indole
• IUPAC Traditional name: 5-fluoro-2-methyl-1H-indole
• Synonyms: 5-Fluoro-2-methylindole; 5-Fluoro-2-methyl-1H-indole; 5-Fluoro-2-methylindole; 5-氟-2-甲基吲哚

Database IDs

• CAS Number: 399-72-4
• MDL Number: MFCD02093649
• PubChem SID: 24873547; 162033333
• PubChem CID: 2778715

CALCULATED PROPERTIES

• Acid pKa: 16.68687
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.414271
• LogD (pH = 7.4): 2.414271
• Log P: 2.414271
• Molar Refractivity: 42.5106 cm^3
• Polarizability: 16.947746 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-101 °C(lit.); 98-101°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C9H8FN

DETAILS

Sigma Aldrich - 511536

Packaging
5 g in glass bottle