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139042-59-4 molecular structure
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1-(6-bromopyridin-3-yl)ethan-1-one

ChemBase ID: 64380
Molecular Formular: C7H6BrNO
Molecular Mass: 200.03264
Monoisotopic Mass: 198.96327582
SMILES and InChIs

SMILES:
n1c(ccc(C(=O)C)c1)Br
Canonical SMILES:
Brc1ccc(cn1)C(=O)C
InChI:
InChI=1S/C7H6BrNO/c1-5(10)6-2-3-7(8)9-4-6/h2-4H,1H3
InChIKey:
MUKKGHQBUKOMTD-UHFFFAOYSA-N

Cite this record

CBID:64380 http://www.chembase.cn/molecule-64380.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(6-bromopyridin-3-yl)ethan-1-one
IUPAC Traditional name
1-(6-bromopyridin-3-yl)ethanone
Synonyms
1-(6-Bromopyridin-3-yl)ethan-1-one
5-Acetyl-2-bromopyridine 97%
2-Bromo-5-acetylpyridine
3-Acetyl-6-bromopyridine
5-Acetyl-2-bromopyridine
1-(6-bromopyrid-3-yl)ethanone
5-Acetyl-2-bromopyridine
3-乙酰基-6-溴吡啶
5-乙酰基-2-溴吡啶
CAS Number
139042-59-4
MDL Number
MFCD04974527
MFCD07367876
PubChem SID
162030119
24881605
PubChem CID
15668195

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.513017  H Acceptors
H Donor LogD (pH = 5.5) 1.2874937 
LogD (pH = 7.4) 1.2874955  Log P 1.2874955 
Molar Refractivity 42.7689 cm3 Polarizability 16.104715 Å3
Polar Surface Area 29.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
121.5-123.5°C expand Show data source
124-128 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-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)
C7H6BrNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 595942 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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