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2162-99-4 molecular structure
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1,8-dichlorooctane

ChemBase ID: 145270
Molecular Formular: C8H16Cl2
Molecular Mass: 183.11864
Monoisotopic Mass: 182.06290587
SMILES and InChIs

SMILES:
C(CCCCCl)CCCCl
Canonical SMILES:
ClCCCCCCCCCl
InChI:
InChI=1S/C8H16Cl2/c9-7-5-3-1-2-4-6-8-10/h1-8H2
InChIKey:
WXYMNDFVLNUAIA-UHFFFAOYSA-N

Cite this record

CBID:145270 http://www.chembase.cn/molecule-145270.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,8-dichlorooctane
IUPAC Traditional name
octane, 1,8-dichloro-
Synonyms
1,8-Dichlorooctane
1,8-二氯辛烷
CAS Number
2162-99-4
EC Number
218-490-1
MDL Number
MFCD00039393
Beilstein Number
1698111
PubChem SID
24862181
162239478
PubChem CID
75102

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 75102 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8561018  LogD (pH = 7.4) 3.8561018 
Log P 3.8561018  Molar Refractivity 48.5696 cm3
Polarizability 19.108856 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-8°C expand Show data source
Boiling Point
115-116 °C/11 mmHg(lit.) expand Show data source
240-242°C expand Show data source
Flash Point
109 °C expand Show data source
118°C(244°F) expand Show data source
228.2 °F expand Show data source
Density
1.025 g/mL at 25 °C(lit.) expand Show data source
1.030 expand Show data source
Refractive Index
1.4590 expand Show data source
n20/D 1.459(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 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-H319 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 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% expand Show data source
98+% expand Show data source
Linear Formula
Cl(CH2)8Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 361283 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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