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348-26-5 molecular structure
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5-fluoro-1H-indazole

ChemBase ID: 21410
Molecular Formular: C7H5FN2
Molecular Mass: 136.1264032
Monoisotopic Mass: 136.04367639
SMILES and InChIs

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

Cite this record

CBID:21410 http://www.chembase.cn/molecule-21410.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
348-26-5
MDL Number
MFCD20502629
MFCD04972877
PubChem SID
160984717
PubChem CID
17842486

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.27697  H Acceptors
H Donor LogD (pH = 5.5) 1.438983 
LogD (pH = 7.4) 1.4390037  Log P 1.4390097 
Molar Refractivity 36.2895 cm3 Polarizability 14.284714 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119-125 °C expand Show data source
119-125°C expand Show data source
122-124°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H5FN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 701025 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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