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107-05-1 molecular structure
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3-chloroprop-1-ene

ChemBase ID: 88004
Molecular Formular: C3H5Cl
Molecular Mass: 76.5248
Monoisotopic Mass: 76.00797784
SMILES and InChIs

SMILES:
ClCC=C
Canonical SMILES:
ClCC=C
InChI:
InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2
InChIKey:
OSDWBNJEKMUWAV-UHFFFAOYSA-N

Cite this record

CBID:88004 http://www.chembase.cn/molecule-88004.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloroprop-1-ene
IUPAC Traditional name
allyl chloride
Synonyms
3-Chloro-1-propene
Chlorallylene
Allyl chloride
Allyl chloride
Allyl chloride
3-Chloro-1-propene
3-氯-1-丙烯
氯丙烯
烯丙基氯
烯丙基氯
3-氯-1-丙烯
CAS Number
107-05-1
EC Number
203-457-6
MDL Number
MFCD00000984
Beilstein Number
635704
Merck Index
14289
PubChem SID
24854161
24867856
24890483
162075044
24871752
PubChem CID
7850
CHEMBL
451126
Wikipedia Title
Allyl_chloride

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5672646  LogD (pH = 7.4) 1.5672646 
Log P 1.5672646  Molar Refractivity 20.475 cm3
Polarizability 7.8345256 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)
Solubility
0.36 g/100 mL (20 °C) in water expand Show data source
Water expand Show data source
Melting Point
-130 °C(lit.) expand Show data source
-135°C expand Show data source
-135°C expand Show data source
Boiling Point
44-46 °C(lit.) expand Show data source
44-46°C expand Show data source
44-46°C expand Show data source
45°C expand Show data source
Flash Point
−32 °C expand Show data source
-25.6 °F expand Show data source
-28°C expand Show data source
-28°C(-18°F) expand Show data source
-32 °C expand Show data source
Auto Ignition Point
390 °C expand Show data source
Density
0.939 expand Show data source
0.939 g/mL at 25 °C(lit.) expand Show data source
0.94 g/mL expand Show data source
Refractive Index
1.4160 expand Show data source
n20/D 1.414(lit.) expand Show data source
Vapor Pressure
20.58 psi ( 55 °C) expand Show data source
5.71 psi ( 20 °C) expand Show data source
Vapor Density
2.6 (vs air) expand Show data source
Storage Warning
Highly Flammable/Harmful/Irritant/Mutagenic/Carcinogenic/Lachrymatory/Keep Cold expand Show data source
RTECS
UC7350000 expand Show data source
European Hazard Symbols
Carc3 expand Show data source
Flammable Flammable (F) expand Show data source
Muta3 expand Show data source
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1100 expand Show data source
UN1100 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
1 expand Show data source
I expand Show data source
Risk Statements
11-20/21/22-36/37/38-40-48/20-50-68 expand Show data source
11-20/21/22-36/37/38-40-48/20-68-50 expand Show data source
R11 R20/21/22 R36/37/38 R40 R40 R48/20 R68 R50 expand Show data source
Safety Statements
16-25-26-36/37-46-61 expand Show data source
2-16-25-26-36/37-46-61 expand Show data source
S2 S16 S25 S26 S36/37 S46 S61 expand Show data source
TSCA Listed
expand Show data source
EU Index
602-029-00-X expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
NFPA704
NFPA 704 diagram
3
3
1
expand Show data source
Explode Limits
11.2 % expand Show data source
2.9–11.2% expand Show data source
GHS Hazard statements
H225-H302-H312-H315-H319-H332-H335-H341-H351-H373-H400 expand Show data source
H225-H341-H351-H373-H400-H302-H312-H332-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-P273-P280-P305 + P351 + P338 expand Show data source
P210-P261-P273-P281-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 1100 3/PG 1 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
98%, stab. with propylene oxide expand Show data source
98.0% (returnable containers) expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
reagent grade expand Show data source
ReagentPlus® expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Linear Formula
CH2=CHCH2Cl expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 236306 external link
Packaging
5, 100 mL in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - 481378 external link
Packaging
180, 410, 820 lb in Kilo-Lab™
View returnable container options.
Sigma Aldrich - A30702 external link
Packaging
1, 2, 2.5, 4 L in glass bottle
500 mL in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lithiation with LDA in THF at -78o generatesɑ-chloroallyllithium which can be ɑ-alkylated with primary bromides in high yield. Displacement of the resulting allylic chloride with a dialkyl cuprate to give, stereoselectively, an (E)-alkene, has been used in a pheromone synthesis: J. Org. Chem., 45, 1504 (1981).
  • • Treatment with sodium bis(trimethylsilyl)amide gives the strained, highly reactive alkene cyclopropene. For details and Diels-Alder reactions, see: J. Org. Chem., 61, 6462 (1996).
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PATENTS

PATENTS

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INTERNET

INTERNET

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