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1186-98-7 molecular structure
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1,4-dimethyl 2,3-dibromobutanedioate

ChemBase ID: 84681
Molecular Formular: C6H8Br2O4
Molecular Mass: 303.93332
Monoisotopic Mass: 301.87893274
SMILES and InChIs

SMILES:
O=C(C(C(C(=O)OC)Br)Br)OC
Canonical SMILES:
COC(=O)C(C(C(=O)OC)Br)Br
InChI:
InChI=1S/C6H8Br2O4/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4H,1-2H3
InChIKey:
XQBOXCHKENCESQ-UHFFFAOYSA-N

Cite this record

CBID:84681 http://www.chembase.cn/molecule-84681.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dimethyl 2,3-dibromobutanedioate
IUPAC Traditional name
1,4-dimethyl 2,3-dibromobutanedioate
Synonyms
Dimethyl 2,3-dibromobutane-1,4-dioate
Dimethyl 2,3-dibromosuccinate
CAS Number
1186-98-7
MDL Number
MFCD00077961
PubChem SID
162071797
PubChem CID
103493

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR27601 external link Add to cart Please log in.
Data Source Data ID
PubChem 103493 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.12001  H Acceptors
H Donor LogD (pH = 5.5) 1.7764958 
LogD (pH = 7.4) 1.7764958  Log P 1.5431625 
Molar Refractivity 47.8206 cm3 Polarizability 19.562578 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
60°C expand Show data source
Storage Warning
Corrosive/Flammable/Harmful/Irritant/Lachrymatory/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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