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447-31-4 molecular structure
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2-chloro-1,2-diphenylethan-1-one

ChemBase ID: 156730
Molecular Formular: C14H11ClO
Molecular Mass: 230.68954
Monoisotopic Mass: 230.04984265
SMILES and InChIs

SMILES:
c1ccc(cc1)C(C(=O)c1ccccc1)Cl
Canonical SMILES:
ClC(C(=O)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C14H11ClO/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13H
InChIKey:
RXDYOLRABMJTEF-UHFFFAOYSA-N

Cite this record

CBID:156730 http://www.chembase.cn/molecule-156730.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1,2-diphenylethan-1-one
IUPAC Traditional name
2-chloro-1,2-diphenylethanone
Synonyms
alpha-Chlorodeoxybenzoin
ω-Chloro-ω-phenylacetophenone
2-Chloro-2-phenylacetophenone
Desyl chloride
2-chloro-1,2-diphenylethan-1-one
2-氯-2-苯基苯乙酮
2-氯-1,2-二苯基乙酮
2-氯-2-苯基苯乙酮
二苯氯乙酮
CAS Number
447-31-4
EC Number
207-181-7
MDL Number
MFCD00000858
Beilstein Number
744474
PubChem SID
162250867
PubChem CID
95343

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 95343 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.523658  H Acceptors
H Donor LogD (pH = 5.5) 4.0046663 
LogD (pH = 7.4) 4.0046663  Log P 4.0046663 
Molar Refractivity 65.5719 cm3 Polarizability 25.473856 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
62 - 64°C expand Show data source
62-63 °C(lit.) expand Show data source
64-68 °C expand Show data source
64-69°C expand Show data source
Hydrophobicity(logP)
3.662 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
RTECS
AM6825000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN3261 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
III expand Show data source
Risk Statements
34 expand Show data source
34-37 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
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
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
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
≥90% (AT) expand Show data source
95% expand Show data source
98% expand Show data source
Grade
technical expand Show data source
Linear Formula
C6H5CH(Cl)COC6H5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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