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1447-13-8 molecular structure
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methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate

ChemBase ID: 152551
Molecular Formular: C6H8Cl2O2
Molecular Mass: 183.03252
Monoisotopic Mass: 181.99013486
SMILES and InChIs

SMILES:
CC1(CC1(Cl)Cl)C(=O)OC
Canonical SMILES:
COC(=O)C1(C)CC1(Cl)Cl
InChI:
InChI=1S/C6H8Cl2O2/c1-5(4(9)10-2)3-6(5,7)8/h3H2,1-2H3
InChIKey:
JGCAZFUFORGMFB-UHFFFAOYSA-N

Cite this record

CBID:152551 http://www.chembase.cn/molecule-152551.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate
IUPAC Traditional name
methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate
Synonyms
Methyl 2,2-dichloro-1-methylcyclopropanecarboxylate
methyl 2,2-dichloro-1-methylcyclopropane-1-carboxylate
2,2-二氯-1-甲基环丙烷羧酸甲酯
CAS Number
1447-13-8
EC Number
215-900-0
MDL Number
MFCD00001281
Beilstein Number
1938341
PubChem SID
162246696
24862078
PubChem CID
74051

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 74051 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9966784  LogD (pH = 7.4) 1.9966784 
Log P 1.9966784  Molar Refractivity 39.4814 cm3
Polarizability 15.662925 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
184-187 °C expand Show data source
Flash Point
165.2 °F expand Show data source
74 °C expand Show data source
Density
1.269 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.463 expand Show data source
Hydrophobicity(logP)
2.021 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥98.0% expand Show data source
95% expand Show data source
Empirical Formula (Hill Notation)
C6H8Cl2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 35943 external link
Packaging
25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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