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29547-04-4 molecular structure
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methyl 2,4-dibromobutanoate

ChemBase ID: 152604
Molecular Formular: C5H8Br2O2
Molecular Mass: 259.92382
Monoisotopic Mass: 257.8891035
SMILES and InChIs

SMILES:
COC(=O)C(CCBr)Br
Canonical SMILES:
COC(=O)C(CCBr)Br
InChI:
InChI=1S/C5H8Br2O2/c1-9-5(8)4(7)2-3-6/h4H,2-3H2,1H3
InChIKey:
DQHIGEQXJBMKKY-UHFFFAOYSA-N

Cite this record

CBID:152604 http://www.chembase.cn/molecule-152604.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,4-dibromobutanoate
IUPAC Traditional name
methyl 2,4-dibromobutanoate
Synonyms
Methyl 2,4-dibromobutyrate
methyl 2,4-dibromobutanoate
METHYL 2,4-DIBROMOBUTYRATE
2,4-二溴丁酸甲酯
CAS Number
29547-04-4
70288-65-2
MDL Number
MFCD00130152
Beilstein Number
1757129
PubChem SID
162246749
24860854
PubChem CID
296716

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 296716 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7672886  LogD (pH = 7.4) 1.7672886 
Log P 1.7672886  Molar Refractivity 42.087 cm3
Polarizability 16.74294 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)
Density
1.840 g/mL at 20 °C(lit.) expand Show data source
Hydrophobicity(logP)
1.346 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
Linear Formula
BrCH2CH2CHBrCOOCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 34075 external link
Packaging
10, 50 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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