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1120-57-6 molecular structure
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chlorocyclobutane

ChemBase ID: 8544
Molecular Formular: C4H7Cl
Molecular Mass: 90.55138
Monoisotopic Mass: 90.0236279
SMILES and InChIs

SMILES:
C1(Cl)CCC1
Canonical SMILES:
ClC1CCC1
InChI:
InChI=1S/C4H7Cl/c5-4-2-1-3-4/h4H,1-3H2
InChIKey:
STJYMUBZVMSMBP-UHFFFAOYSA-N

Cite this record

CBID:8544 http://www.chembase.cn/molecule-8544.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
chlorocyclobutane
IUPAC Traditional name
chlorocyclobutane
Synonyms
Chlorocyclobutane
Cyclobutyl chloride
Cyclobutyl chloride
Cyclobutyl chloride
Chlorocyclobutane
氯环丁烷
环丁基氯
氯环丁烷
CAS Number
1120-57-6
EC Number
214-314-2
MDL Number
MFCD00013736
Beilstein Number
1900414
PubChem SID
160971851
24860147
PubChem CID
70712

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70712 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.746148  LogD (pH = 7.4) 1.746148 
Log P 1.746148  Molar Refractivity 23.1245 cm3
Polarizability 9.196537 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
80-81°C expand Show data source
83 °C(lit.) expand Show data source
83°C expand Show data source
Flash Point
15.8 °F expand Show data source
-8°C(17°F) expand Show data source
-9 °C expand Show data source
Density
0.991 expand Show data source
0.991 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4332 expand Show data source
1.4360 expand Show data source
n20/D 1.436(lit.) expand Show data source
Storage Warning
FLAMMABLE expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
UN1127 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
2 expand Show data source
II expand Show data source
Risk Statements
11 expand Show data source
11-20/21/22 expand Show data source
Safety Statements
16-33-36/37/39 expand Show data source
9-16-29-33 expand Show data source
TSCA Listed
false expand Show data source
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 expand Show data source
H225-H302-H312-H332 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
P210-P280 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 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C4H7Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 333565 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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