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35444-44-1 molecular structure
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methyl 6-chloro-6-oxohexanoate

ChemBase ID: 10005
Molecular Formular: C7H11ClO3
Molecular Mass: 178.61344
Monoisotopic Mass: 178.03967189
SMILES and InChIs

SMILES:
C(=O)(Cl)CCCCC(=O)OC
Canonical SMILES:
COC(=O)CCCCC(=O)Cl
InChI:
InChI=1S/C7H11ClO3/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3
InChIKey:
HDLGIEZOMYJKAK-UHFFFAOYSA-N

Cite this record

CBID:10005 http://www.chembase.cn/molecule-10005.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 6-chloro-6-oxohexanoate
IUPAC Traditional name
methyl 6-chloro-6-oxohexanoate
Synonyms
Methyl adipoyl chloride
Methyl 6-chloro-6-oxocaproate
Methyl 5-(chloroformyl)valerate
6-Methoxy-6-oxohexanoyl chloride
Methyl 6-chloro-6-oxohexanoate 96%
Adipic acid monomethyl ester chloride
Methyl adipoyl chloride
mono-Methyl adipoyl chloride
甲基脂肪酰氯
5-(氯甲酰)戊酸甲酯
6-氯-6-氧己酸甲酯
己二酸单甲酯氯化物
单甲基脂肪酰氯
CAS Number
35444-44-1
EC Number
252-569-1
MDL Number
MFCD00013661
Beilstein Number
1766187
PubChem SID
24882949
160973312
24845241
PubChem CID
520737

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.169878  LogD (pH = 7.4) 1.169878 
Log P 1.169878  Molar Refractivity 41.3666 cm3
Polarizability 16.437155 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
76 °C/0.8 mmHg(lit.) expand Show data source
76°C/0.8mm expand Show data source
76°C/0.8mm expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.05 expand Show data source
1.050 expand Show data source
1.148 g/mL at 25 °C(lit.) expand Show data source
1.149 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
1.4470 expand Show data source
n20/D 1.447 expand Show data source
n20/D 1.4470(lit.) expand Show data source
Storage Warning
Corrosive/Moisture Sensitive/Store under Argon expand Show data source
Moisture Sensitive expand Show data source
MOISTURE SENSITIVE, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
UN3265 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
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
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
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
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 3265 8/PG 3 expand Show data source
Purity
≥97.0% (AT) expand Show data source
96% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
CH3OCO(CH2)4COCl expand Show data source
ClCO(CH2)4COOCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 638560 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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