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608-35-5 molecular structure
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(2R,3S)-2,3-dibromobutanedioic acid

ChemBase ID: 146532
Molecular Formular: C4H4Br2O4
Molecular Mass: 275.88016
Monoisotopic Mass: 273.84763261
SMILES and InChIs

SMILES:
[C@@H]([C@@H](C(=O)O)Br)(C(=O)O)Br
Canonical SMILES:
Br[C@H]([C@@H](C(=O)O)Br)C(=O)O
InChI:
InChI=1S/C4H4Br2O4/c5-1(3(7)8)2(6)4(9)10/h1-2H,(H,7,8)(H,9,10)/t1-,2+
InChIKey:
FJWGRXKOBIVTFA-XIXRPRMCSA-N

Cite this record

CBID:146532 http://www.chembase.cn/molecule-146532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S)-2,3-dibromobutanedioic acid
IUPAC Traditional name
(2R,3S)-2,3-dibromobutanedioic acid
Synonyms
(2R,3S)-2,3-Dibromosuccinic acid
meso-2,3-Dibromosuccinic acid
内消旋-2,3-二溴丁二酸
CAS Number
608-35-5
608-36-6
EC Number
208-396-9
MDL Number
MFCD00066439
Beilstein Number
1725173
Merck Index
143029
PubChem SID
162240726
24846700
PubChem CID
641611

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7142133  H Acceptors
H Donor LogD (pH = 5.5) -3.8188894 
LogD (pH = 7.4) -5.5520663  Log P 1.2513744 
Molar Refractivity 38.2824 cm3 Polarizability 15.712094 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
288-290 °C expand Show data source
288-290 °C(lit.) expand Show data source
ca 280°C expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN3261 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
≥97.0% (T) expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
HO2CCH(Br)CH(Br)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 105473 external link
Packaging
500 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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