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33036-62-3 molecular structure
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4-bromobutan-1-ol

ChemBase ID: 88839
Molecular Formular: C4H9BrO
Molecular Mass: 153.01766
Monoisotopic Mass: 151.98367691
SMILES and InChIs

SMILES:
BrCCCCO
Canonical SMILES:
OCCCCBr
InChI:
InChI=1S/C4H9BrO/c5-3-1-2-4-6/h6H,1-4H2
InChIKey:
SIJLYRDVTMMSIP-UHFFFAOYSA-N

Cite this record

CBID:88839 http://www.chembase.cn/molecule-88839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromobutan-1-ol
IUPAC Traditional name
4-bromobutan-1-ol
Synonyms
Tetramethylene bromohydrin
1-Bromo-4-hydroxybutane
4-Bromobutan-1-ol 98%
4-Bromo-1-butanol
4-溴丁醇
4-溴-1-丁醇
CAS Number
33036-62-3
EC Number
251-355-5
MDL Number
MFCD00015387
Beilstein Number
1839430
PubChem SID
24890168
162075737
PubChem CID
118388

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 118388 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.973406  H Acceptors
H Donor LogD (pH = 5.5) 0.90873045 
LogD (pH = 7.4) 0.90873045  Log P 0.90873045 
Molar Refractivity 30.0981 cm3 Polarizability 11.575259 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Liquid expand Show data source
Boiling Point
56-58°C expand Show data source
56-58°C expand Show data source
Flash Point
32°C(91°F) expand Show data source
44.6 °F expand Show data source
7 °C expand Show data source
7°C expand Show data source
Density
1.68 expand Show data source
Storage Warning
Flammable/Irritant/Keep Cold expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1987 expand Show data source
UN1987 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
10-36/37/38 expand Show data source
11-36/37/38 expand Show data source
Safety Statements
23-26-37-60 expand Show data source
26 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H315-H319-H335 expand Show data source
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P210-P261-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 1987 3/PG 2 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥85% (as solvent-free, GC) expand Show data source
Grade
technical expand Show data source
Linear Formula
BrCH2CH2CH2CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 95517 external link
Analysis Note
contains varying amounts of tetrahydrofuran as solvent
Packaging
2.5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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