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4773-33-5 molecular structure
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ethyl 2-chloro-2-phenylacetate

ChemBase ID: 151633
Molecular Formular: C10H11ClO2
Molecular Mass: 198.64614
Monoisotopic Mass: 198.04475727
SMILES and InChIs

SMILES:
CCOC(=O)C(c1ccccc1)Cl
Canonical SMILES:
CCOC(=O)C(c1ccccc1)Cl
InChI:
InChI=1S/C10H11ClO2/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKey:
XXRLJXZVZZXDPP-UHFFFAOYSA-N

Cite this record

CBID:151633 http://www.chembase.cn/molecule-151633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-chloro-2-phenylacetate
IUPAC Traditional name
ethyl 2-chloro-2-phenylacetate
Synonyms
1-Chloro-1-phenylacetic acid ethyl ester
Ethyl α-chlorophenylacetate
Ethyl 2-chloro-2-phenylacetate
ethyl chloro(phenyl)acetate
1-氯-1-苯乙酸乙酯
α-氯代苯乙酸乙酯
CAS Number
4773-33-5
EC Number
225-315-2
MDL Number
MFCD00013675
PubChem SID
162245784
24880263
PubChem CID
97752

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 97752 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.78279  H Acceptors
H Donor LogD (pH = 5.5) 2.7531295 
LogD (pH = 7.4) 2.7531295  Log P 2.7531295 
Molar Refractivity 51.2725 cm3 Polarizability 20.289478 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
68-72 °C/0.3 mmHg(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.157 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.515(lit.) expand Show data source
Hydrophobicity(logP)
2.662 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-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 3265 8/PG 2 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Linear Formula
C6H5CHClCO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 565903 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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