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600-05-5 molecular structure
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2,3-dibromopropanoic acid

ChemBase ID: 68863
Molecular Formular: C3H4Br2O2
Molecular Mass: 231.87066
Monoisotopic Mass: 229.85780337
SMILES and InChIs

SMILES:
C(=O)(C(CBr)Br)O
Canonical SMILES:
OC(=O)C(CBr)Br
InChI:
InChI=1S/C3H4Br2O2/c4-1-2(5)3(6)7/h2H,1H2,(H,6,7)
InChIKey:
ZMYAKSMZTVWUJB-UHFFFAOYSA-N

Cite this record

CBID:68863 http://www.chembase.cn/molecule-68863.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dibromopropanoic acid
IUPAC Traditional name
propanoic acid, 2,3-dibromo-
Synonyms
2,3-Dibromopropionic acid
2,3-Dibromopropionic acid
α,β-DIBROMOPROPIONIC ACID
2,3-二溴丙酸
CAS Number
600-05-5
EC Number
209-981-1
MDL Number
MFCD00004212
Beilstein Number
1721428
PubChem SID
24848442
162034593
24861094
PubChem CID
11746

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2442143  H Acceptors
H Donor LogD (pH = 5.5) -1.5091919 
LogD (pH = 7.4) -1.9578879  Log P 1.5614347 
Molar Refractivity 32.4525 cm3 Polarizability 13.088953 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~65 °C expand Show data source
64-66 °C(lit.) expand Show data source
64-66°C expand Show data source
Boiling Point
160 °C/20 mmHg(lit.) expand Show data source
160°C/20mm expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
UF0660000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false 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
GHS Precautionary statements
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
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (T) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH2BrCHBrCOOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05205135 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 139947 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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