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94402-42-3 molecular structure
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2-bromo-1-(2-phenoxyphenyl)ethan-1-one

ChemBase ID: 92567
Molecular Formular: C14H11BrO2
Molecular Mass: 291.13994
Monoisotopic Mass: 289.99424159
SMILES and InChIs

SMILES:
O(c1ccccc1)c1ccccc1C(=O)CBr
Canonical SMILES:
BrCC(=O)c1ccccc1Oc1ccccc1
InChI:
InChI=1S/C14H11BrO2/c15-10-13(16)12-8-4-5-9-14(12)17-11-6-2-1-3-7-11/h1-9H,10H2
InChIKey:
UWRDQDVDGPRCKR-UHFFFAOYSA-N

Cite this record

CBID:92567 http://www.chembase.cn/molecule-92567.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-1-(2-phenoxyphenyl)ethan-1-one
IUPAC Traditional name
2-bromo-1-(2-phenoxyphenyl)ethanone
Synonyms
2-bromo-1-(2-phenoxyphenyl)ethanone
2-(Phenoxy)phenacyl bromide
2-(Bromoacetyl)diphenyl ether
2-Bromo-1-(2-phenoxyphenyl)ethan-1-one 95%
CAS Number
94402-42-3
MDL Number
MFCD08435906
PubChem SID
162079265
PubChem CID
13074046

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13074046 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.928261  H Acceptors
H Donor LogD (pH = 5.5) 3.7540195 
LogD (pH = 7.4) 3.7540195  Log P 3.7540195 
Molar Refractivity 70.4383 cm3 Polarizability 27.025166 Å3
Polar Surface Area 26.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Corrosive/Harmful expand Show data source
Purity
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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