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1086391-08-3 molecular structure
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3-bromo-1H-indazole-5-carbaldehyde

ChemBase ID: 142701
Molecular Formular: C8H5BrN2O
Molecular Mass: 225.0421
Monoisotopic Mass: 223.95852479
SMILES and InChIs

SMILES:
c1cc2c(cc1C=O)c(n[nH]2)Br
Canonical SMILES:
Brc1n[nH]c2c1cc(C=O)cc2
InChI:
InChI=1S/C8H5BrN2O/c9-8-6-3-5(4-12)1-2-7(6)10-11-8/h1-4H,(H,10,11)
InChIKey:
HUUXQTDSLDFUQW-UHFFFAOYSA-N

Cite this record

CBID:142701 http://www.chembase.cn/molecule-142701.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-1H-indazole-5-carbaldehyde
IUPAC Traditional name
3-bromo-1H-indazole-5-carbaldehyde
Synonyms
3-Bromo-1H-indazole-5-carbaldehyde
3-Bromo-1H-indazole-5-carboxaldehyde
3-溴-1H-吲唑-5-甲醛
3-溴-1H-吲唑-5-羧醛
CAS Number
1086391-08-3
MDL Number
MFCD11499015
PubChem SID
162236927
PubChem CID
45790260

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
708100 external link Add to cart Please log in.
Data Source Data ID
PubChem 45790260 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.480987  H Acceptors
H Donor LogD (pH = 5.5) 1.9830843 
LogD (pH = 7.4) 1.9830811  Log P 1.9830847 
Molar Refractivity 51.1221 cm3 Polarizability 19.379704 Å3
Polar Surface Area 45.75 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
185-190 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C8H5BrN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 708100 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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