Home > Compound List > Compound details
2001-29-8 molecular structure
click picture or here to close

1-(4-bromophenyl)-2-phenylethan-1-one

ChemBase ID: 120400
Molecular Formular: C14H11BrO
Molecular Mass: 275.14054
Monoisotopic Mass: 273.99932697
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)Br)Cc1ccccc1
Canonical SMILES:
Brc1ccc(cc1)C(=O)Cc1ccccc1
InChI:
InChI=1S/C14H11BrO/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKey:
MOSIKPSTRPODHQ-UHFFFAOYSA-N

Cite this record

CBID:120400 http://www.chembase.cn/molecule-120400.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-bromophenyl)-2-phenylethan-1-one
IUPAC Traditional name
1-(4-bromophenyl)-2-phenylethanone
Synonyms
1-(4-bromophenyl)-2-phenylethanone
Benzyl 4-bromophenyl ketone
4-Bromodeoxybenzoin
4'-Bromo-2-phenylacetophenone
4-溴苯基苄基酮
苄基 4-溴苯基 酮
CAS Number
2001-29-8
EC Number
000-000-0
MDL Number
MFCD00016331
Beilstein Number
2211322
PubChem SID
162214753
24873828
PubChem CID
519738

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 519738 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.506807  H Acceptors
H Donor LogD (pH = 5.5) 4.133986 
LogD (pH = 7.4) 4.133986  Log P 4.133986 
Molar Refractivity 68.8055 cm3 Polarizability 26.341375 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
109-112°C expand Show data source
112-116 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
BrC6H4COCH2C6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 515531 external link
Packaging
1, 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