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631-64-1 molecular structure
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2,2-dibromoacetic acid

ChemBase ID: 150525
Molecular Formular: C2H2Br2O2
Molecular Mass: 217.84408
Monoisotopic Mass: 215.8421533
SMILES and InChIs

SMILES:
C(C(=O)O)(Br)Br
Canonical SMILES:
BrC(C(=O)O)Br
InChI:
InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)
InChIKey:
SIEILFNCEFEENQ-UHFFFAOYSA-N

Cite this record

CBID:150525 http://www.chembase.cn/molecule-150525.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dibromoacetic acid
IUPAC Traditional name
acetic acid, dibromo-
Synonyms
Dibromoacetic acid
二溴乙酸
CAS Number
631-64-1
EC Number
211-165-5
MDL Number
MFCD00004205
Beilstein Number
1700457
PubChem SID
162244686
24854553
24887237
24867905
24860983
PubChem CID
12433

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12433 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.6010739  H Acceptors
H Donor LogD (pH = 5.5) -2.71778 
LogD (pH = 7.4) -2.8888347  Log P 0.6994413 
Molar Refractivity 28.2527 cm3 Polarizability 11.407496 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
32-38 °C expand Show data source
32-38 °C(lit.) expand Show data source
Boiling Point
128-130 °C/16 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
2.382 g/mL at 25 °C(lit.) expand Show data source
RTECS
AG5980000 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
20/21/22-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H314-H332 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
Purity
≥97.0% (HPLC) expand Show data source
≥99.0% (GC) expand Show data source
97% expand Show data source
Grade
analytical standard expand Show data source
analytical standard, for environmental analysis expand Show data source
purum expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Impurities
≤2% monobromoacetic acid expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
Br2CHCOOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 242357 external link
Other Notes
remainder mono-bromoacetic acid
Packaging
25 g in glass bottle
Sigma Aldrich - 77838 external link
Other Notes
standard for determination of haloacetic acids in water by gas chromatography according to DIN 38407-25

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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