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822-87-7 molecular structure
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2-chlorocyclohexan-1-one

ChemBase ID: 122908
Molecular Formular: C6H9ClO
Molecular Mass: 132.58806
Monoisotopic Mass: 132.03419259
SMILES and InChIs

SMILES:
C1(=O)C(Cl)CCCC1
Canonical SMILES:
ClC1CCCCC1=O
InChI:
InChI=1S/C6H9ClO/c7-5-3-1-2-4-6(5)8/h5H,1-4H2
InChIKey:
CCHNWURRBFGQCD-UHFFFAOYSA-N

Cite this record

CBID:122908 http://www.chembase.cn/molecule-122908.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chlorocyclohexan-1-one
IUPAC Traditional name
cyclohexanone, 2-chloro-
Synonyms
2-Chlorocyclohexanone
2-chlorocyclohexanone
2-氯环己酮
CAS Number
822-87-7
EC Number
212-505-5
MDL Number
MFCD00001626
Beilstein Number
774100
PubChem SID
24892597
162217261
24854317
PubChem CID
13203

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.836832  H Acceptors
H Donor LogD (pH = 5.5) 1.9717202 
LogD (pH = 7.4) 1.9717202  Log P 1.9717202 
Molar Refractivity 32.7906 cm3 Polarizability 12.981689 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
colorless to very deep brown expand Show data source
Melting Point
22-24°C expand Show data source
23 °C(lit.) expand Show data source
Boiling Point
82-83 °C/10 mmHg(lit.) expand Show data source
82-83°C/10mm expand Show data source
Flash Point
179.6 °F expand Show data source
82 °C expand Show data source
82°C(180°F) expand Show data source
Density
1.161 expand Show data source
1.161 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4840 expand Show data source
n20/D 1.484 expand Show data source
n20/D 1.484(lit.) expand Show data source
RTECS
GW1225000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38-43 expand Show data source
Safety Statements
24-26-37 expand Show data source
26-36/37 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-H317-H319-H335 expand Show data source
H315-H319-H317-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (GC) expand Show data source
97%, stab. with calcium carbonate/magnesium oxide expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
ClC6H9(=O) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C32607 external link
Packaging
5, 25, 100 g in poly bottle
Sigma Aldrich - 24165 external link
Physical form
solidified mass or liquid

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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