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5454-83-1 molecular structure
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methyl 5-bromopentanoate

ChemBase ID: 92367
Molecular Formular: C6H11BrO2
Molecular Mass: 195.05434
Monoisotopic Mass: 193.99424159
SMILES and InChIs

SMILES:
BrCCCCC(=O)OC
Canonical SMILES:
BrCCCCC(=O)OC
InChI:
InChI=1S/C6H11BrO2/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3
InChIKey:
RAVVJKCSZXAIQP-UHFFFAOYSA-N

Cite this record

CBID:92367 http://www.chembase.cn/molecule-92367.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-bromopentanoate
IUPAC Traditional name
methyl 5-bromopentanoate
Synonyms
5-Bromovaleric acid methyl ester
Methyl 5-bromopentanoate
Methyl 5-bromovalerate
Methyl 5-bromovalerate
Methyl 5-bromopentanoate
METHY 5-BROMOVALERATE
5-溴戊酸甲酯
CAS Number
5454-83-1
EC Number
226-709-7
MDL Number
MFCD00000265
Beilstein Number
1749649
PubChem SID
162079065
24851240
24896823
PubChem CID
79557

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.61563  LogD (pH = 7.4) 1.61563 
Log P 1.61563  Molar Refractivity 39.2049 cm3
Polarizability 15.418752 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
79-80°C/4mm expand Show data source
Flash Point
210.2 °F expand Show data source
99 °C expand Show data source
99°C expand Show data source
99°C(210°F) expand Show data source
Density
1.363 expand Show data source
1.363 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4630 expand Show data source
n20/D 1.463 expand Show data source
n20/D 1.463(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥97.0% (GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
Br(CH2)4COOCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215362 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - M32607 external link
Packaging
10, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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