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53857-57-1 molecular structure
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5-bromo-1H-indazole

ChemBase ID: 64450
Molecular Formular: C7H5BrN2
Molecular Mass: 197.032
Monoisotopic Mass: 195.96361017
SMILES and InChIs

SMILES:
n1[nH]c2c(c1)cc(cc2)Br
Canonical SMILES:
Brc1ccc2c(c1)cn[nH]2
InChI:
InChI=1S/C7H5BrN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
InChIKey:
STVHMYNPQCLUNJ-UHFFFAOYSA-N

Cite this record

CBID:64450 http://www.chembase.cn/molecule-64450.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-1H-indazole
IUPAC Traditional name
5-bromo-1H-indazole
Synonyms
5-Bromo-1H-indazole
5-Bromo-1H-indazole
5-Bromo-1H-indazole 97%
5-Bromoindazole
5-溴-1H-吲唑
CAS Number
53857-57-1
MDL Number
MFCD00839493
PubChem SID
162030189
PubChem CID
761929

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.034402  H Acceptors
H Donor LogD (pH = 5.5) 2.0650413 
LogD (pH = 7.4) 2.0650501  Log P 2.0650604 
Molar Refractivity 43.6959 cm3 Polarizability 17.36273 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
122.5-124.5°C expand Show data source
123-127 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Harmful expand Show data source
European Hazard Symbols
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
22-41 expand Show data source
Safety Statements
26-39 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 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)
C7H5BrN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 702293 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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