5-fluoro-1H-indazole

• ChemBase ID: 21410
• Molecular Formular: C7H5FN2
• Molecular Mass: 136.1264032
• Monoisotopic Mass: 136.04367639
• SMILES: [nH]1ncc2cc(ccc12)F
• Canonical SMILES: Fc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C7H5FN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
• InChIKey: LIWIWTHSKJBYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1H-indazole
• IUPAC Traditional name: 5-fluoro-1H-indazole
• Synonyms: 5-Fluoro-1H-indazole; 5-Fluoro-1H-indazole; 5-氟-1H-吲唑

Database IDs

• CAS Number: 348-26-5
• MDL Number: MFCD04972877; MFCD20502629
• PubChem SID: 160984717
• PubChem CID: 17842486

CALCULATED PROPERTIES

• Acid pKa: 12.27697
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.438983
• LogD (pH = 7.4): 1.4390037
• Log P: 1.4390097
• Molar Refractivity: 36.2895 cm^3
• Polarizability: 14.284714 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-125 °C; 119-125°C; 122-124°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C7H5FN2

DETAILS

Sigma Aldrich - 701025

Packaging
500 mg in glass bottle