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928-51-8 molecular structure
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4-chlorobutan-1-ol

ChemBase ID: 76551
Molecular Formular: C4H9ClO
Molecular Mass: 108.56666
Monoisotopic Mass: 108.03419259
SMILES and InChIs

SMILES:
ClCCCCO
Canonical SMILES:
OCCCCCl
InChI:
InChI=1S/C4H9ClO/c5-3-1-2-4-6/h6H,1-4H2
InChIKey:
HXHGULXINZUGJX-UHFFFAOYSA-N

Cite this record

CBID:76551 http://www.chembase.cn/molecule-76551.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chlorobutan-1-ol
IUPAC Traditional name
chlorbutol
Synonyms
4-Chloro-1-butanol
4-CHLOROBUTANOL-1
Tetramethylene chlorohydrin
4-Chlorobutan-1-ol
四亚甲基氯醇
4-氯-1-丁醇
CAS Number
928-51-8
EC Number
213-175-5
MDL Number
MFCD00002967
Beilstein Number
1731408
PubChem SID
24854382
24856834
162041455
PubChem CID
13569

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.972777  H Acceptors
H Donor LogD (pH = 5.5) 0.7232352 
LogD (pH = 7.4) 0.7232352  Log P 0.7232352 
Molar Refractivity 27.1146 cm3 Polarizability 10.57437 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)
Boiling Point
50-52°C/1mm expand Show data source
84-85 °C/16 mmHg(lit.) expand Show data source
Flash Point
36 °C expand Show data source
66°C(151°F) expand Show data source
96.8 °F expand Show data source
Density
1.088 g/mL at 25 °C(lit.) expand Show data source
1.089 expand Show data source
Refractive Index
1.4570 expand Show data source
n20/D 1.453 expand Show data source
n20/D 1.453(lit.) expand Show data source
Storage Warning
Harmful expand Show data source
RTECS
EL1325000 expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2924 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
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-22-36/37/38 expand Show data source
22 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
23-36 expand Show data source
26 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H302-H315-H319-H335 expand Show data source
H301-H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2924 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
~85% expand Show data source
≥90% (GC) expand Show data source
75% expand Show data source
tech. 85% expand Show data source
Grade
technical expand Show data source
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤4% free HCl expand Show data source
Linear Formula
HO(CH2)4Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 278823 external link
Other Notes
Contains tetrahydrofuran and HCl
Packaging
50, 250 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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