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3153-37-5 molecular structure
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methyl 4-chlorobutanoate

ChemBase ID: 123431
Molecular Formular: C5H9ClO2
Molecular Mass: 136.57676
Monoisotopic Mass: 136.02910721
SMILES and InChIs

SMILES:
C(=O)(OC)CCCCl
Canonical SMILES:
COC(=O)CCCCl
InChI:
InChI=1S/C5H9ClO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3
InChIKey:
ZZUYIRISBMWFMV-UHFFFAOYSA-N

Cite this record

CBID:123431 http://www.chembase.cn/molecule-123431.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-chlorobutanoate
IUPAC Traditional name
methyl 4-chlorobutanoate
Synonyms
Methyl 4-chlorobutyrate
methyl 4-chlorobutanoate
4-Chlorobutyric acid methyl ester
4-氯丁酸甲酯
CAS Number
3153-37-5
EC Number
221-592-9
MDL Number
MFCD00001003
Beilstein Number
1745117
PubChem SID
162217784
24896844
PubChem CID
76612

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 76612 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 12.611222 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 0.9855661  LogD (pH = 7.4) 0.9855661 
Log P 0.9855661  Molar Refractivity 31.6204 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
175-176 °C(lit.) expand Show data source
175-176°C expand Show data source
Flash Point
138.2 °F expand Show data source
59 °C expand Show data source
59°C(138°F) expand Show data source
Density
1.12 g/mL at 25 °C(lit.) expand Show data source
1.125 expand Show data source
Refractive Index
1.4320 expand Show data source
n20/D 1.433(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
3272 expand Show data source
UN3272 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
23-26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
RID/ADR
UN 3272 3/PG 3 expand Show data source
Purity
≥98% expand Show data source
98% expand Show data source
Linear Formula
ClCH2CH2CH2COOCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M34804 external link
Packaging
5, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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