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62009-34-1 molecular structure
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5-bromopyridine-3-sulfonic acid

ChemBase ID: 92784
Molecular Formular: C5H4BrNO3S
Molecular Mass: 238.05916
Monoisotopic Mass: 236.90952599
SMILES and InChIs

SMILES:
n1cc(cc(c1)Br)S(=O)(=O)O
Canonical SMILES:
Brc1cncc(c1)S(=O)(=O)O
InChI:
InChI=1S/C5H4BrNO3S/c6-4-1-5(3-7-2-4)11(8,9)10/h1-3H,(H,8,9,10)
InChIKey:
SMLXJWRGAHUNNM-UHFFFAOYSA-N

Cite this record

CBID:92784 http://www.chembase.cn/molecule-92784.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromopyridine-3-sulfonic acid
IUPAC Traditional name
5-bromopyridine-3-sulfonic acid
Synonyms
5-Bromopyridine-3-sulfonic acid
5-Bromopyridine-3-sulphonic acid 96%
CAS Number
62009-34-1
MDL Number
MFCD00717696
PubChem SID
162079482
PubChem CID
12684261

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12684261 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -4.8876104  H Acceptors
H Donor LogD (pH = 5.5) -1.6709836 
LogD (pH = 7.4) -1.6711638  Log P -1.457014 
Molar Refractivity 42.1464 cm3 Polarizability 17.207214 Å3
Polar Surface Area 67.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300°C expand Show data source
Storage Warning
Irritant/Light Sensitive/Keep Cold/Store under Argon 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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