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5659-93-8 molecular structure
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dimethylpropanedioyl dichloride

ChemBase ID: 146645
Molecular Formular: C5H6Cl2O2
Molecular Mass: 169.00594
Monoisotopic Mass: 167.97448479
SMILES and InChIs

SMILES:
CC(C)(C(=O)Cl)C(=O)Cl
Canonical SMILES:
ClC(=O)C(C(=O)Cl)(C)C
InChI:
InChI=1S/C5H6Cl2O2/c1-5(2,3(6)8)4(7)9/h1-2H3
InChIKey:
CJXQAYQWVNXIQE-UHFFFAOYSA-N

Cite this record

CBID:146645 http://www.chembase.cn/molecule-146645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dimethylpropanedioyl dichloride
IUPAC Traditional name
dimethylpropanedioyl dichloride
Synonyms
Dimethylmalonyl chloride
二甲基丙二酰氯
CAS Number
5659-93-8
MDL Number
MFCD00192081
Beilstein Number
774374
PubChem SID
162240839
24865463
24864409
PubChem CID
4523180

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4523180 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 1.8345426  Molar Refractivity 35.7803 cm3
Polarizability 14.015951 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 1.8345426  LogD (pH = 7.4) 1.8345426 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
60 °C/10 mmHg(lit.) expand Show data source
Flash Point
123.8 °F expand Show data source
51 °C expand Show data source
Density
1.278 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.448 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
MSDS Link
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
2 expand Show data source
Risk Statements
10-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H314 expand Show data source
GHS Precautionary statements
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
≥96.0% (GC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
(H3C)2C(COCl)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 391905 external link
Packaging
1, 10 g in glass bottle
Sigma Aldrich - 40758 external link
Caution
may discolor to yellow on storage

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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