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111-85-3 molecular structure
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1-chlorooctane

ChemBase ID: 107000
Molecular Formular: C8H17Cl
Molecular Mass: 148.67358
Monoisotopic Mass: 148.10187822
SMILES and InChIs

SMILES:
CCCCCCCCCl
Canonical SMILES:
CCCCCCCCCl
InChI:
InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
InChIKey:
CNDHHGUSRIZDSL-UHFFFAOYSA-N

Cite this record

CBID:107000 http://www.chembase.cn/molecule-107000.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-chlorooctane
IUPAC Traditional name
1-chlorooctane
Synonyms
n-OCTYL CHLORIDE
1-chlorooctane
Octyl chloride
1-Chlorooctane
Capryl chloride
n-Octyl chloride
正辛基氯
1-氯辛烷
CAS Number
111-85-3
EC Number
203-915-5
MDL Number
MFCD00001022
Beilstein Number
1697464
PubChem SID
24855540
24847650
162093226
24867763
PubChem CID
8142

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9381886  LogD (pH = 7.4) 3.9381886 
Log P 3.9381886  Molar Refractivity 43.5899 cm3
Polarizability 17.27875 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
-58°C expand Show data source
-61 °C(lit.) expand Show data source
Boiling Point
182-183°C expand Show data source
183 °C(lit.) expand Show data source
Flash Point
141.8 °F expand Show data source
61 °C expand Show data source
63°C(145°F) expand Show data source
Density
0.873 expand Show data source
0.875 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4298 expand Show data source
n20/D 1.430(lit.) expand Show data source
n20/D 1.431 expand Show data source
Vapor Pressure
1 mmHg ( 22.2 °C) expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
UN Number
1993 expand Show data source
UN3082 expand Show data source
MSDS Link
Download expand Show data source
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
3 expand Show data source
9 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
50/53 expand Show data source
Safety Statements
57 expand Show data source
60-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H400-H410-H227 expand Show data source
H410 expand Show data source
GHS Precautionary statements
P210-P280-P273-P370+P378A-P403+P235-P501A expand Show data source
P273-P501 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
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
≥98.0% (GC) expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Linear Formula
CH3(CH2)7Cl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05202183 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 125156 external link
Packaging
100, 500 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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