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14273-86-0 molecular structure
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methyl 5-chloropentanoate

ChemBase ID: 151091
Molecular Formular: C6H11ClO2
Molecular Mass: 150.60334
Monoisotopic Mass: 150.04475727
SMILES and InChIs

SMILES:
COC(=O)CCCCCl
Canonical SMILES:
ClCCCCC(=O)OC
InChI:
InChI=1S/C6H11ClO2/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3
InChIKey:
JAVHFVJOWIQHII-UHFFFAOYSA-N

Cite this record

CBID:151091 http://www.chembase.cn/molecule-151091.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-chloropentanoate
IUPAC Traditional name
methyl 5-chloropentanoate
Synonyms
Methyl 5-chlorovalerate
Methyl 5-chloropentanoate
5-Chlorovaleric acid methyl ester
Methyl 5-chloropentanoate
5-氯戊酸甲酯
CAS Number
14273-86-0
MDL Number
MFCD00065274
PubChem SID
24848250
162245249
PubChem CID
274413

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 274413 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4301348  LogD (pH = 7.4) 1.4301348 
Log P 1.4301348  Molar Refractivity 36.2214 cm3
Polarizability 14.430598 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
106-107 °C/38 mmHg(lit.) expand Show data source
106-107°C/38mm expand Show data source
Flash Point
194 °F expand Show data source
90 °C expand Show data source
90°C(194°F) expand Show data source
Density
1.047 expand Show data source
1.047 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4390 expand Show data source
n20/D 1.436(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-27-28-36/37/39 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Purity
95+% expand Show data source
96% expand Show data source
97% expand Show data source
Linear Formula
Cl(CH2)4CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 135984 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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