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542-69-8 molecular structure
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542-69-8 molecular structure
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1-iodobutane

ChemBase ID: 87562
Molecular Formular: C4H9I
Molecular Mass: 184.01873
Monoisotopic Mass: 183.97489829
SMILES and InChIs

SMILES:
 ICCCC
Canonical SMILES:
 CCCCI
InChI:
 InChI=1S/C4H9I/c1-2-3-4-5/h2-4H2,1H3
InChIKey:
 KMGBZBJJOKUPIA-UHFFFAOYSA-N

Cite this record

CBID:87562 http://www.chembase.cn/molecule-87562.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-iodobutane
IUPAC Traditional name
butyl iodide
Synonyms
Butyl iodide
1-Iodobutane
1-Iodobutane
Butyl iodide
n-Butyl iodide
丁基碘
碘丁烷
1-碘丁烷
CAS Number
542-69-8
EC Number
208-824-4
MDL Number
MFCD00001098
Beilstein Number
1420755
Merck Index
141573
PubChem SID
162074602
24850205
24851963
PubChem CID
10962
Chemspider ID
10497
MeSH Name
1-iodobutane
Wikipedia Title
Butyl_iodide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 167304 external link Add to cart 20030 external link Add to cart
Alfa Aesar A12340 external link Add to cart
Apollo Scientific OR3174 external link Add to cart
InterBioScreen BB_SC-6943 external link Add to cart
Wikipedia Butyl_iodide external link
PubChem 10962 external link
Data Source Data ID Price
Sigma Aldrich
167304 external link Add to cart Please log in.
20030 external link Add to cart Please log in.
Alfa Aesar
A12340 external link Add to cart Please log in.
Apollo Scientific
OR3174 external link Add to cart Please log in.
InterBioScreen
BB_SC-6943 external link Add to cart Please log in.
Data Source Data ID
Wikipedia Butyl_iodide external link
PubChem 10962 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 0  H Donor 0 
LogD (pH = 5.5) 2.7756867  LogD (pH = 7.4) 2.7756867 
Log P 2.7756867  Molar Refractivity 33.4181 cm3
Polarizability 13.164424 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 2  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Colourless liquid expand Show data source
Melting Point
-103 °C(lit.) expand Show data source
-103°C expand Show data source
-103.50°C (169.65K) expand Show data source
-103°C expand Show data source
Boiling Point
126.85 - 132.85°C (400 - 406 K) expand Show data source
129-131°C expand Show data source
130-131 °C(lit.) expand Show data source
130-131°C expand Show data source
Flash Point
33 °C expand Show data source
33°C expand Show data source
33°C(91°F) expand Show data source
91.4 °F expand Show data source
Density
1.616 expand Show data source
1.617 expand Show data source
1.617 g mL-1 expand Show data source
1.617 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4980 expand Show data source
1.4990 expand Show data source
n20/D 1.498(lit.) expand Show data source
n20/D 1.499 expand Show data source
Vapor Density
~5 (vs air) expand Show data source
Henry Constant
630 nmol Pa-1 kg-1 expand Show data source
Heat Capacity
164.5 J K-1 mol-1 expand Show data source
Storage Warning
Flammable/Harmful/Light Sensitive expand Show data source
Light Sensitive expand Show data source
RTECS
EK4400000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
UN1993 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
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-20 expand Show data source
R10, R20 expand Show data source
Safety Statements
16-36 expand Show data source
23-36 expand Show data source
S16, S36 expand Show data source
TSCA Listed
是 expand Show data source
GHS Pictograms
GHS flame expand Show data source
GHS skull and crossbones expand Show data source
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
DANGER expand Show data source
Danger expand Show data source
GHS Hazard statements
226, 331 expand Show data source
H226-H331 expand Show data source
H226-H332 expand Show data source
GHS Precautionary statements
261, 311 expand Show data source
P210-P241-P261-P303+P361+P353-P403+P235-P501A expand Show data source
P261-P311 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter 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
99%, stab. with copper expand Show data source
Grade
purum expand Show data source
Contains
copper as stabilizer expand Show data source
silver wool as stabilizer expand Show data source
Linear Formula
CH3(CH2)3I expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - OR3174 external link
Stabilised with copper
Wikipedia.org - Butyl_iodide external link
Sigma Aldrich - 167304 external link
Packaging
5, 100, 500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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