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51012-64-7 molecular structure
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2-bromo-1-(3-methylphenyl)ethan-1-one

ChemBase ID: 257630
Molecular Formular: C9H9BrO
Molecular Mass: 213.07116
Monoisotopic Mass: 211.98367691
SMILES and InChIs

SMILES:
c1(C(=O)CBr)cc(ccc1)C
Canonical SMILES:
BrCC(=O)c1cccc(c1)C
InChI:
InChI=1S/C9H9BrO/c1-7-3-2-4-8(5-7)9(11)6-10/h2-5H,6H2,1H3
InChIKey:
BANFRNTVKCHZDE-UHFFFAOYSA-N

Cite this record

CBID:257630 http://www.chembase.cn/molecule-257630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-(3-methylphenyl)ethan-1-one
IUPAC Traditional name
2-bromo-1-(3-methylphenyl)ethanone
Synonyms
2-bromo-1-(3-methylphenyl)ethan-1-one
2-Bromo-1-(m-tolyl)ethanone
CAS Number
51012-64-7
MDL Number
MFCD07364269
PubChem SID
164313540
PubChem CID
10036129

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10036129 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 15.528407 
H Acceptors H Donor
LogD (pH = 5.5) 2.7671537  LogD (pH = 7.4) 2.7671537 
Log P 2.7671537  Molar Refractivity 49.2387 cm3
Polarizability 18.515911 Å3

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.333 expand Show data source
Purity
95% expand Show data source
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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