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80963-36-6 molecular structure
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2-bromo-3-methylcyclopent-2-en-1-one

ChemBase ID: 150444
Molecular Formular: C6H7BrO
Molecular Mass: 175.02318
Monoisotopic Mass: 173.96802684
SMILES and InChIs

SMILES:
CC1=C(C(=O)CC1)Br
Canonical SMILES:
BrC1=C(C)CCC1=O
InChI:
InChI=1S/C6H7BrO/c1-4-2-3-5(8)6(4)7/h2-3H2,1H3
InChIKey:
MXQAQVMJIDGQDO-UHFFFAOYSA-N

Cite this record

CBID:150444 http://www.chembase.cn/molecule-150444.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-3-methylcyclopent-2-en-1-one
IUPAC Traditional name
2-bromo-3-methylcyclopent-2-en-1-one
Synonyms
2-Bromo-3-methyl-2-cyclopenten-1-one
2-溴-3-甲基-2-环戊烯-1-酮
CAS Number
80963-36-6
MDL Number
MFCD01321232
PubChem SID
24868829
162244605
PubChem CID
4437009

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
453595 external link Add to cart Please log in.
Data Source Data ID
PubChem 4437009 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.161615  H Acceptors
H Donor LogD (pH = 5.5) 1.8384706 
LogD (pH = 7.4) 1.8384706  Log P 1.8384706 
Molar Refractivity 36.631 cm3 Polarizability 13.7132845 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
53-56 °C(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C6H7BrO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 453595 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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