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78-76-2 molecular structure
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78-76-2 molecular structure
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2-bromobutane

ChemBase ID: 88897
Molecular Formular: C4H9Br
Molecular Mass: 137.01826
Monoisotopic Mass: 135.98876229
SMILES and InChIs

SMILES:
 BrC(CC)C
Canonical SMILES:
 CCC(Br)C
InChI:
 InChI=1S/C4H9Br/c1-3-4(2)5/h4H,3H2,1-2H3
InChIKey:
 UPSXAPQYNGXVBF-UHFFFAOYSA-N

Cite this record

CBID:88897 http://www.chembase.cn/molecule-88897.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromobutane
IUPAC Traditional name
2-bromobutane
Synonyms
sec-Butyl bromide
2-Bromobutane 98%
sec-Butylbromide
2-Bromobutane
2-Bromobutane
sec-BUTYL BROMIDE
仲丁基溴
2-溴丁烷
CAS Number
78-76-2
EC Number
201-140-7
MDL Number
MFCD00000156
Beilstein Number
505949
Merck Index
141554
PubChem SID
162075794
24851806
24891883
PubChem CID
6554
CHEMBL
156276
Chemspider ID
6306
MeSH Name
2-bromobutane
Wikipedia Title
2-Bromobutane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich B59500 external link Add to cart 19690 external link Add to cart
MP Biomedicals 05215326 external link Add to cart
Alfa Aesar A15069 external link Add to cart
Apollo Scientific OR4335 external link Add to cart
Wikipedia 2-Bromobutane external link
PubChem 6554 external link
Enamine EN300-82118 external link Add to cart
Data Source Data ID Price
Sigma Aldrich
B59500 external link Add to cart Please log in.
19690 external link Add to cart Please log in.
MP Biomedicals
05215326 external link Add to cart Please log in.
Alfa Aesar
A15069 external link Add to cart Please log in.
Apollo Scientific
OR4335 external link Add to cart Please log in.
Enamine
EN300-82118 external link Add to cart Please log in.
Data Source Data ID
Wikipedia 2-Bromobutane external link
PubChem 6554 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 0  H Donor 0 
LogD (pH = 5.5) 2.3174155  LogD (pH = 7.4) 2.3174155 
Log P 2.3174155  Molar Refractivity 27.9872 cm3
Polarizability 10.849603 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 1  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 expand Show data source
-112.65°C (160.50K) expand Show data source
-112°C expand Show data source
Boiling Point
90.85°C (364K) expand Show data source
91 °C(lit.) expand Show data source
91-92°C expand Show data source
91-92°C expand Show data source
Flash Point
13°C expand Show data source
13°C(55°F) expand Show data source
21 °C expand Show data source
69.8 °F expand Show data source
Density
1.255 expand Show data source
1.255 g mL-1 expand Show data source
1.255 g/mL at 25 °C(lit.) expand Show data source
1.260 expand Show data source
Refractive Index
1.4369 expand Show data source
1.437 expand Show data source
n20/D 1.437 expand Show data source
n20/D 1.437(lit.) expand Show data source
Partition Coefficient
2.672 expand Show data source
Hydrophobicity(logP)
2.663 expand Show data source
Std enthalpy of combustion
-2.706–-2.704 MJ mol-1 expand Show data source
Std enthalpy of formation
-156 kJ mol-1 expand Show data source
Storage Warning
Highly Flammable/Light Sensitive expand Show data source
RTECS
EJ6228000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
2339 expand Show data source
UN2339 expand Show data source
MSDS Link
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
10-52/53-66-67 expand Show data source
11 expand Show data source
11-52 expand Show data source
R11 expand Show data source
Safety Statements
16-23-24/25 expand Show data source
16-23-61 expand Show data source
S16, S24/25 expand Show data source
TSCA Listed
是 expand Show data source
GHS Pictograms
GHS flame expand Show data source
GHS02 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
225 expand Show data source
H225 expand Show data source
H225-H336-H402-H412 expand Show data source
GHS Precautionary statements
210 expand Show data source
P210 expand Show data source
P210-P261-P273 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 2339 3/PG 2 expand Show data source
Purity
≥98.0% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3CH2CHBrCH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215326 external link
MP Biomedicals Rare Chemical collection
Wikipedia.org - 2-Bromobutane external link
Sigma Aldrich - B59500 external link
Packaging
100, 500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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