Home > Compound List > Compound details
35310-75-9 molecular structure
click picture or here to close

1-(3-bromo-4-methoxyphenyl)ethan-1-one

ChemBase ID: 77399
Molecular Formular: C9H9BrO2
Molecular Mass: 229.07056
Monoisotopic Mass: 227.97859153
SMILES and InChIs

SMILES:
O=C(c1cc(c(cc1)OC)Br)C
Canonical SMILES:
COc1ccc(cc1Br)C(=O)C
InChI:
InChI=1S/C9H9BrO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3
InChIKey:
JYPGOBDETCKKKV-UHFFFAOYSA-N

Cite this record

CBID:77399 http://www.chembase.cn/molecule-77399.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromo-4-methoxyphenyl)ethan-1-one
IUPAC Traditional name
1-(3-bromo-4-methoxyphenyl)ethanone
Synonyms
1-(3-Bromo-4-methoxyphenyl)ethan-1-one
3'-Bromo-4'-methoxyacetophenone
1-(3-bromo-4-methoxyphenyl)ethan-1-one
1-(3-bromo-4-methoxyphenyl)ethanone
CAS Number
35310-75-9
MDL Number
MFCD01812494
PubChem SID
162042272
PubChem CID
611661

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.168678  H Acceptors
H Donor LogD (pH = 5.5) 2.1419747 
LogD (pH = 7.4) 2.1419747  Log P 2.1419747 
Molar Refractivity 50.5468 cm3 Polarizability 19.428907 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
82 - 84°C expand Show data source
Hydrophobicity(logP)
2.476 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle