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885521-40-4 molecular structure
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3-bromo-4-chloro-1H-indazole

ChemBase ID: 43271
Molecular Formular: C7H4BrClN2
Molecular Mass: 231.47706
Monoisotopic Mass: 229.92463782
SMILES and InChIs

SMILES:
n1c(c2c([nH]1)cccc2Cl)Br
Canonical SMILES:
Clc1cccc2c1c(Br)n[nH]2
InChI:
InChI=1S/C7H4BrClN2/c8-7-6-4(9)2-1-3-5(6)10-11-7/h1-3H,(H,10,11)
InChIKey:
KQVVWXSIPZGIAN-UHFFFAOYSA-N

Cite this record

CBID:43271 http://www.chembase.cn/molecule-43271.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-chloro-1H-indazole
IUPAC Traditional name
3-bromo-4-chloro-1H-indazole
Synonyms
3-Bromo-4-chloro-1H-indazole
CAS Number
885521-40-4
MDL Number
MFCD07781582
PubChem SID
162048034
PubChem CID
24213821

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24213821 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.689911  H Acceptors
H Donor LogD (pH = 5.5) 2.8746266 
LogD (pH = 7.4) 2.8746247  Log P 2.874627 
Molar Refractivity 49.3429 cm3 Polarizability 19.395113 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
233 - 234 °C expand Show data source
233-234°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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