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2687-12-9 molecular structure
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[(1E)-3-chloroprop-1-en-1-yl]benzene

ChemBase ID: 89697
Molecular Formular: C9H9Cl
Molecular Mass: 152.62076
Monoisotopic Mass: 152.03927797
SMILES and InChIs

SMILES:
ClC/C=C/c1ccccc1
Canonical SMILES:
ClC/C=C/c1ccccc1
InChI:
InChI=1S/C9H9Cl/c10-8-4-7-9-5-2-1-3-6-9/h1-7H,8H2
InChIKey:
IWTYTFSSTWXZFU-UHFFFAOYSA-N

Cite this record

CBID:89697 http://www.chembase.cn/molecule-89697.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1E)-3-chloroprop-1-en-1-yl]benzene
(3-chloroprop-1-en-1-yl)benzene
IUPAC Traditional name
[(1E)-3-chloroprop-1-en-1-yl]benzene
(3-chloroprop-1-en-1-yl)benzene
Synonyms
(E)-(3-chloroprop-1-en-1-yl)benzene
(3-Chloropropenyl)benzene
Cinnamyl chloride
3-Chloro-1-phenyl-1-propene
Cinnamyl chloride
3-苯基丙烯基氯
肉桂基氯
CAS Number
2687-12-9
EC Number
220-246-4
MDL Number
MFCD00000986
Beilstein Number
741974
PubChem SID
162076560
24851258
PubChem CID
639658

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1704035  LogD (pH = 7.4) 3.1704035 
Log P 3.1704035  Molar Refractivity 46.2435 cm3
Polarizability 17.511305 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)
Melting Point
-19 °C(lit.) expand Show data source
7°C expand Show data source
7°C expand Show data source
Boiling Point
108 °C/12 mmHg(lit.) expand Show data source
86-87°C/2mm expand Show data source
86-87°C/2mm expand Show data source
Flash Point
174.2 °F expand Show data source
79 °C expand Show data source
79°C expand Show data source
79°C(174°F) expand Show data source
Density
1 expand Show data source
1.096 expand Show data source
1.096 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5845 expand Show data source
n20/D 1.584(lit.) expand Show data source
Storage Warning
Corrosive/Lachrymatory expand Show data source
RTECS
CZ0919905 expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
1760 expand Show data source
UN2927 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
22-26-34-43 expand Show data source
26-34 expand Show data source
Safety Statements
26-28-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H314-H330-H334 expand Show data source
H330-H314-H318-H227 expand Show data source
GHS Precautionary statements
P210-P303+P361+P353-P304+P340-P305+P351+P338-P320-P405-P501A expand Show data source
P260-P280-P284-P305 + P351 + P338-P310 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 1760 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95% expand Show data source
95%, stab. with sodium carbonate expand Show data source
Linear Formula
C6H5CH=CHCH2Cl expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - OR5291 external link
Stored over sodium carbonate.
Sigma Aldrich - 187186 external link
Packaging
5, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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