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5445-17-0 molecular structure
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methyl 2-bromopropanoate

ChemBase ID: 145351
Molecular Formular: C4H7BrO2
Molecular Mass: 167.00118
Monoisotopic Mass: 165.96294146
SMILES and InChIs

SMILES:
CC(C(=O)OC)Br
Canonical SMILES:
COC(=O)C(Br)C
InChI:
InChI=1S/C4H7BrO2/c1-3(5)4(6)7-2/h3H,1-2H3
InChIKey:
ACEONLNNWKIPTM-UHFFFAOYSA-N

Cite this record

CBID:145351 http://www.chembase.cn/molecule-145351.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-bromopropanoate
IUPAC Traditional name
methyl 2-bromopropanoate
Synonyms
Methyl 2-bromopropionate
2-Bromopropionic acid methyl ester
Methyl 2-bromopropanoate
2-溴丙酸甲酯
CAS Number
5445-17-0
EC Number
226-642-3
MDL Number
MFCD00000143
Beilstein Number
1720592
PubChem SID
24885963
24850199
162239557
24867942
PubChem CID
95576

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2141516  LogD (pH = 7.4) 1.2141516 
Log P 1.2141516  Molar Refractivity 29.6434 cm3
Polarizability 11.8653 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
51 °C/19 mmHg(lit.) expand Show data source
51-52°C/19mm expand Show data source
Flash Point
125.6 °F expand Show data source
51°C(123°F) expand Show data source
52 °C expand Show data source
Density
1.497 expand Show data source
1.497 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4535 expand Show data source
n20/D 1.451 expand Show data source
n20/D 1.451(lit.) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
2920 expand Show data source
UN2924 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
3 expand Show data source
8 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
10-34 expand Show data source
10-34-36/37 expand Show data source
Safety Statements
16-26-27-36/37/39-45 expand Show data source
7-20-26-33-36/37/39-45-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H314-H335 expand Show data source
H314-H318-H226 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338-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 2920 8/PG 2 expand Show data source
Purity
≥97.0% (GC) expand Show data source
≥99.5% (GC) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
analytical standard expand Show data source
purum expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3CHBrCO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 167185 external link
Packaging
25, 100 g in glass bottle
Sigma Aldrich - 69695 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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