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875305-86-5 molecular structure
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7-bromo-5-chloro-1H-indazole

ChemBase ID: 92065
Molecular Formular: C7H4BrClN2
Molecular Mass: 231.47706
Monoisotopic Mass: 229.92463782
SMILES and InChIs

SMILES:
n1cc2c(c(cc(c2)Cl)Br)[nH]1
Canonical SMILES:
Clc1cc(Br)c2c(c1)cn[nH]2
InChI:
InChI=1S/C7H4BrClN2/c8-6-2-5(9)1-4-3-10-11-7(4)6/h1-3H,(H,10,11)
InChIKey:
CTXAUTRSBNWONT-UHFFFAOYSA-N

Cite this record

CBID:92065 http://www.chembase.cn/molecule-92065.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-5-chloro-1H-indazole
IUPAC Traditional name
7-bromo-5-chloro-1H-indazole
Synonyms
7-Bromo-5-chloro-1H-indazole 97%
CAS Number
875305-86-5
MDL Number
MFCD09258643
PubChem SID
162078763
PubChem CID
26967621

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 26967621 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.601373  H Acceptors
H Donor LogD (pH = 5.5) 2.6690884 
LogD (pH = 7.4) 2.6691022  Log P 2.669105 
Molar Refractivity 48.5007 cm3 Polarizability 19.327482 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Light Sensitive/Keep Cold/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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