Home > Compound List > Compound details
40180-80-1 molecular structure
click picture or here to close

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

ChemBase ID: 139336
Molecular Formular: C9H9BrO
Molecular Mass: 213.07116
Monoisotopic Mass: 211.98367691
SMILES and InChIs

SMILES:
Cc1ccc(cc1Br)C(=O)C
Canonical SMILES:
CC(=O)c1ccc(c(c1)Br)C
InChI:
InChI=1S/C9H9BrO/c1-6-3-4-8(7(2)11)5-9(6)10/h3-5H,1-2H3
InChIKey:
PDJLFESXPVLVMR-UHFFFAOYSA-N

Cite this record

CBID:139336 http://www.chembase.cn/molecule-139336.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromo-4-methylphenyl)ethan-1-one
IUPAC Traditional name
1-(3-bromo-4-methylphenyl)ethanone
Synonyms
1-(3-Bromo-4-methylphenyl)ethanone
3′-Bromo-4′-methylacetophenone
3′-溴-4′-甲基苯乙酮
CAS Number
40180-80-1
MDL Number
MFCD02683854
PubChem SID
24881010
162233584
PubChem CID
3309401

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3309401 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.138573  H Acceptors
H Donor LogD (pH = 5.5) 2.8130674 
LogD (pH = 7.4) 2.8130674  Log P 2.8130674 
Molar Refractivity 49.1248 cm3 Polarizability 18.605652 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
42-46 °C(lit.) 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
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C9H9BrO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 579734 external link
Packaging
5 g in glass bottle

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