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885953-43-5 molecular structure
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methyl 2-bromo-2-(2-cyanophenyl)acetate

ChemBase ID: 87241
Molecular Formular: C10H8BrNO2
Molecular Mass: 254.08002
Monoisotopic Mass: 252.9738405
SMILES and InChIs

SMILES:
N#Cc1c(cccc1)C(C(=O)OC)Br
Canonical SMILES:
COC(=O)C(c1ccccc1C#N)Br
InChI:
InChI=1S/C10H8BrNO2/c1-14-10(13)9(11)8-5-3-2-4-7(8)6-12/h2-5,9H,1H3
InChIKey:
JRQLPSBWLFECAY-UHFFFAOYSA-N

Cite this record

CBID:87241 http://www.chembase.cn/molecule-87241.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-bromo-2-(2-cyanophenyl)acetate
IUPAC Traditional name
methyl 2-bromo-2-(2-cyanophenyl)acetate
Synonyms
2-(1-Bromo-2-methoxy-2-oxoethyl)benzonitrile
Methyl bromo(2-cyanophenyl)acetate
CAS Number
885953-43-5
MDL Number
MFCD04038664
PubChem SID
162074356
PubChem CID
3504657

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR30563 external link Add to cart Please log in.
Data Source Data ID
PubChem 3504657 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.74222  H Acceptors
H Donor LogD (pH = 5.5) 2.437913 
LogD (pH = 7.4) 2.437913  Log P 2.437913 
Molar Refractivity 55.229 cm3 Polarizability 21.240269 Å3
Polar Surface Area 50.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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