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27007-53-0 molecular structure
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methyl 2-bromo-5-chlorobenzoate

ChemBase ID: 79505
Molecular Formular: C8H6BrClO2
Molecular Mass: 249.48904
Monoisotopic Mass: 247.92396911
SMILES and InChIs

SMILES:
Clc1cc(c(cc1)Br)C(=O)OC
Canonical SMILES:
COC(=O)c1cc(Cl)ccc1Br
InChI:
InChI=1S/C8H6BrClO2/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4H,1H3
InChIKey:
BIECSXCXIXHDBC-UHFFFAOYSA-N

Cite this record

CBID:79505 http://www.chembase.cn/molecule-79505.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-bromo-5-chlorobenzoate
IUPAC Traditional name
methyl 2-bromo-5-chlorobenzoate
Synonyms
Methyl 2-bromo-5-chlorobenzoate
2-Bromo-5-chlorobenzoic acid methyl ester
Methyl 2-bromo-5-chlorobenzoate
2-溴-5-氯苯甲酸甲酯
CAS Number
27007-53-0
MDL Number
MFCD00144763
PubChem SID
162044268
PubChem CID
280500

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.34952  LogD (pH = 7.4) 3.34952 
Log P 3.34952  Molar Refractivity 50.5109 cm3
Polarizability 19.609127 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
37-40°C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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