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5589-96-8 molecular structure
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2-bromo-2-chloroacetic acid

ChemBase ID: 151187
Molecular Formular: C2H2BrClO2
Molecular Mass: 173.39308
Monoisotopic Mass: 171.89266898
SMILES and InChIs

SMILES:
C(C(=O)O)(Cl)Br
Canonical SMILES:
OC(=O)C(Br)Cl
InChI:
InChI=1S/C2H2BrClO2/c3-1(4)2(5)6/h1H,(H,5,6)
InChIKey:
GEHJBWKLJVFKPS-UHFFFAOYSA-N

Cite this record

CBID:151187 http://www.chembase.cn/molecule-151187.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-2-chloroacetic acid
IUPAC Traditional name
bromochloroacetic acid
Synonyms
Bromochloroacetic acid
溴氯代乙酸
CAS Number
5589-96-8
EC Number
000-000-0
MDL Number
MFCD00143872
Beilstein Number
1720556
PubChem SID
162245344
24844962
24864295
PubChem CID
542762

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 542762 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9731022  H Acceptors
H Donor LogD (pH = 5.5) -2.4705062 
LogD (pH = 7.4) -2.798328  Log P 0.7863405 
Molar Refractivity 25.4361 cm3 Polarizability 10.1686945 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
27.5 °C(lit.) expand Show data source
27°C expand Show data source
Boiling Point
210-212 °C/767 mmHg(lit.) expand Show data source
210-212°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Density
1.985 expand Show data source
1.985 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5100 expand Show data source
n20/D 1.51(lit.) expand Show data source
RTECS
AF5957282 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
II expand Show data source
Risk Statements
34 expand Show data source
35 expand Show data source
Safety Statements
26-27-36/37/39-45 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
P280-P305 + P351 + P338-P310 expand Show data source
P280-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
≥95.0% (AT) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
BrClCHCOOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 389633 external link
Packaging
1, 5 g in glass bottle
Sigma Aldrich - 00042 external link
Physical form
white solid or clear liquid

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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