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15366-62-8 molecular structure
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4-bromopyridine-3-carboxylic acid

ChemBase ID: 19128
Molecular Formular: C6H4BrNO2
Molecular Mass: 202.00546
Monoisotopic Mass: 200.94254037
SMILES and InChIs

SMILES:
C(=O)(c1c(ccnc1)Br)O
Canonical SMILES:
OC(=O)c1cnccc1Br
InChI:
InChI=1S/C6H4BrNO2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H,9,10)
InChIKey:
CZLOEKRJQIAKFI-UHFFFAOYSA-N

Cite this record

CBID:19128 http://www.chembase.cn/molecule-19128.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromopyridine-3-carboxylic acid
IUPAC Traditional name
4-bromopyridine-3-carboxylic acid
Synonyms
4-Bromonicotinic acid
CAS Number
15366-62-8
MDL Number
MFCD04114236
PubChem SID
160982435
PubChem CID
2762915

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7081375  H Acceptors
H Donor LogD (pH = 5.5) -0.68694854 
LogD (pH = 7.4) -2.1509347  Log P 0.98681515 
Molar Refractivity 38.7801 cm3 Polarizability 14.823756 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
165-166°C(dec) expand Show data source
Storage Warning
IRRITANT, KEEP COLD, STORED UNDER ARGON expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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