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MFCD08445664 molecular structure
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5-bromo-2-chlorophenyl acetate

ChemBase ID: 91187
Molecular Formular: C8H6BrClO2
Molecular Mass: 249.48904
Monoisotopic Mass: 247.92396911
SMILES and InChIs

SMILES:
O(c1c(ccc(c1)Br)Cl)C(=O)C
Canonical SMILES:
CC(=O)Oc1cc(Br)ccc1Cl
InChI:
InChI=1S/C8H6BrClO2/c1-5(11)12-8-4-6(9)2-3-7(8)10/h2-4H,1H3
InChIKey:
SHBPUHXOZPIWLE-UHFFFAOYSA-N

Cite this record

CBID:91187 http://www.chembase.cn/molecule-91187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-chlorophenyl acetate
IUPAC Traditional name
5-bromo-2-chlorophenyl acetate
Synonyms
3-Acetoxy-4-chlorobromobenzene
5-Bromo-2-chlorophenyl acetate 98%
MDL Number
MFCD08445664
PubChem SID
162077891
PubChem CID
26967133

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6742 external link Add to cart Please log in.
Data Source Data ID
PubChem 26967133 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.953304  LogD (pH = 7.4) 2.953304 
Log P 2.953304  Molar Refractivity 49.618 cm3
Polarizability 19.63179 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Harmful/Irritant/Light Sensitive expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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