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109-65-9 molecular structure
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109-65-9 molecular structure
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1-bromobutane

ChemBase ID: 125151
Molecular Formular: C4H9Br
Molecular Mass: 137.01826
Monoisotopic Mass: 135.98876229
SMILES and InChIs

SMILES:
 CCCCBr
Canonical SMILES:
 CCCCBr
InChI:
 InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3
InChIKey:
 MPPPKRYCTPRNTB-UHFFFAOYSA-N

Cite this record

CBID:125151 http://www.chembase.cn/molecule-125151.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromobutane
IUPAC Traditional name
1-bromobutane
Synonyms
Butyl bromide
1-Bromobutane
n-Butyl bromide
1-Bromobutane
溴丁烷
1-溴丁烷
CAS Number
109-65-9
EC Number
203-691-9
MDL Number
MFCD00000260
Beilstein Number
1098260
Merck Index
141553
PubChem SID
24851796
24891882
162219501
24846238
PubChem CID
8002
CHEMBL
160949
Chemspider ID
7711
MeSH Name
butyl+bromide
Wikipedia Title
1-Bromobutane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich 19681 external link Add to cart 08953 external link Add to cart 239887 external link Add to cart B59497 external link Add to cart
Alfa Aesar A10696 external link Add to cart
Wikipedia 1-Bromobutane external link
PubChem 8002 external link
Data Source Data ID Price
Sigma Aldrich
19681 external link Add to cart Please log in.
08953 external link Add to cart Please log in.
239887 external link Add to cart Please log in.
B59497 external link Add to cart Please log in.
Alfa Aesar
A10696 external link Add to cart Please log in.
Data Source Data ID
Wikipedia 1-Bromobutane external link
PubChem 8002 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 0  H Donor 0 
LogD (pH = 5.5) 2.3454092  LogD (pH = 7.4) 2.3454092 
Log P 2.3454092  Molar Refractivity 28.1694 cm3
Polarizability 10.848078 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
-112 °C(lit.) expand Show data source
-112.45°C (160.7K) expand Show data source
-112°C expand Show data source
Boiling Point
100-104 °C(lit.) expand Show data source
101-102°C expand Show data source
98.85 - 102.85°C (372 - 376 K) expand Show data source
Flash Point
10 °C expand Show data source
20°C(68°F) expand Show data source
50 °F expand Show data source
Auto Ignition Point
265 °C expand Show data source
509 °F expand Show data source
Density
1.2676 g mL-1 expand Show data source
1.275 expand Show data source
1.276 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.439 expand Show data source
1.4400 expand Show data source
n20/D 1.439(lit.) expand Show data source
n20/D 1.440 expand Show data source
Vapor Pressure
150 mmHg ( 50 °C) expand Show data source
40 mmHg ( 25 °C) expand Show data source
5.3 kPa expand Show data source
Vapor Density
4.7 (vs air) expand Show data source
Partition Coefficient
2.828 expand Show data source
Henry Constant
140 nmol Pa kg-1 expand Show data source
Heat Capacity
162.2 J K-1 mol-1 expand Show data source
Std enthalpy of combustion
-2.7178–-2.7152 MJ mol-1 expand Show data source
Std enthalpy of formation
-148 kJ mol-1 expand Show data source
Std molar entropy
327.02 J K-1 mol-1 expand Show data source
RTECS
EJ6225000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1126 expand Show data source
UN1126 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
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-36/37/38-51/53 expand Show data source
r11, r36/37/38, r51/53 expand Show data source
Safety Statements
16-26-60 expand Show data source
9-16-26-33-37-57-60 expand Show data source
s16, s26 expand Show data source
TSCA Listed
是 expand Show data source
GHS Pictograms
GHS environment expand Show data source
GHS exclamation mark expand Show data source
GHS flame expand Show data source
GHS02 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
DANGER expand Show data source
Danger expand Show data source
LD50
2.761 g kg-1 (oral, rat) expand Show data source
Explode Limits
2.8-6.6 %, 100 °F expand Show data source
2.8–6.6% expand Show data source
GHS Hazard statements
225, 315, 319, 335, 411 expand Show data source
H225-H315-H319-H335-H303-H401-H411 expand Show data source
H225-H315-H319-H335-H411 expand Show data source
GHS Precautionary statements
210, 261, 273, 305+351+338 expand Show data source
P210-P261-P273-P305 + P351 + P338 expand Show data source
P210-P280G-P273-P305+P351+P338 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 1126 3/PG 2 expand Show data source
Purity
≥96.0% (GC) expand Show data source
≥99% expand Show data source
≥99.5% (GC) expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
purum expand Show data source
ReagentPlus® expand Show data source
Impurities
≤0.5% sec-butyl bromide expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3(CH2)3Br expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Wikipedia.org - 1-Bromobutane external link
Sigma Aldrich - 239887 external link
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - B59497 external link
Packaging
1, 2.5 kg in glass bottle
25, 500 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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