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1196156-02-1 molecular structure
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3-(chloromethyl)-5-fluoro-1H-indazole

ChemBase ID: 814446
Molecular Formular: C8H6ClFN2
Molecular Mass: 184.5980432
Monoisotopic Mass: 184.0203541
SMILES and InChIs

SMILES:
c1(n[nH]c2ccc(cc12)F)CCl
Canonical SMILES:
Fc1cc2c(CCl)n[nH]c2cc1
InChI:
InChI=1S/C8H6ClFN2/c9-4-8-6-3-5(10)1-2-7(6)11-12-8/h1-3H,4H2,(H,11,12)
InChIKey:
JNQULWKUUHPSCV-UHFFFAOYSA-N

Cite this record

CBID:814446 http://www.chembase.cn/molecule-814446.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(chloromethyl)-5-fluoro-1H-indazole
IUPAC Traditional name
3-(chloromethyl)-5-fluoro-1H-indazole
Synonyms
3-(chloromethyl)-5-fluoro-1H-indazole
CAS Number
1196156-02-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36614 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36614 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.743079  H Acceptors
H Donor LogD (pH = 5.5) 2.1077154 
LogD (pH = 7.4) 2.1077042  Log P 2.1077237 
Molar Refractivity 45.6342 cm3 Polarizability 17.96915 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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