7-fluoro-5-iodo-1H-indole

• ChemBase ID: 139823
• Molecular Formular: C8H5FIN
• Molecular Mass: 261.0348732
• Monoisotopic Mass: 260.94507539
• SMILES: c1c[nH]c2c1cc(cc2F)I
• Canonical SMILES: Ic1cc(F)c2c(c1)cc[nH]2
• InChI: InChI=1S/C8H5FIN/c9-7-4-6(10)3-5-1-2-11-8(5)7/h1-4,11H
• InChIKey: BRUNWOSWRZMWNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-5-iodo-1H-indole
• IUPAC Traditional name: 7-fluoro-5-iodo-1H-indole
• Synonyms: 7-Fluoro-5-iodoindole; 7-氟-5-碘吲哚

Database IDs

• CAS Number: 1173023-15-8
• MDL Number: MFCD15143644
• PubChem SID: 162234071
• PubChem CID: 66802338

CALCULATED PROPERTIES

• Acid pKa: 14.691649
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.143654
• LogD (pH = 7.4): 3.143654
• Log P: 3.143654
• Molar Refractivity: 50.7234 cm^3
• Polarizability: 20.335922 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H5FIN

DETAILS

Sigma Aldrich - 707058

Packaging
500 mg in glass bottle