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114476-84-5 molecular structure
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2-(3-chlorophenoxy)acetyl chloride

ChemBase ID: 302539
Molecular Formular: C8H6Cl2O2
Molecular Mass: 205.03804
Monoisotopic Mass: 203.97448479
SMILES and InChIs

SMILES:
c1cc(cc(c1)Cl)OCC(=O)Cl
Canonical SMILES:
ClC(=O)COc1cccc(c1)Cl
InChI:
InChI=1S/C8H6Cl2O2/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4H,5H2
InChIKey:
KPINZNVDHXIYAR-UHFFFAOYSA-N

Cite this record

CBID:302539 http://www.chembase.cn/molecule-302539.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-chlorophenoxy)acetyl chloride
IUPAC Traditional name
2-(3-chlorophenoxy)acetyl chloride
Synonyms
(3-Chlorophenoxy)acetyl chloride
3-氯苯氧基乙酰氯
CAS Number
114476-84-5
EC Number
000-000-0
MDL Number
MFCD02094018
Beilstein Number
1871611

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar L18427 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4309323  LogD (pH = 7.4) 2.4309323 
Log P 2.4309323  Molar Refractivity 47.2691 cm3
Polarizability 18.58397 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
120-122°C/2mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Refractive Index
1.5480 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3265 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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