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39774-18-0 molecular structure
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1-(4-chlorophenyl)-2-hydroxy-2-phenylethan-1-one

ChemBase ID: 142178
Molecular Formular: C14H11ClO2
Molecular Mass: 246.68894
Monoisotopic Mass: 246.04475727
SMILES and InChIs

SMILES:
c1ccc(cc1)C(C(=O)c1ccc(cc1)Cl)O
Canonical SMILES:
Clc1ccc(cc1)C(=O)C(c1ccccc1)O
InChI:
InChI=1S/C14H11ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9,13,16H
InChIKey:
XYUKKJIDPMMCMJ-UHFFFAOYSA-N

Cite this record

CBID:142178 http://www.chembase.cn/molecule-142178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chlorophenyl)-2-hydroxy-2-phenylethan-1-one
IUPAC Traditional name
1-(4-chlorophenyl)-2-hydroxy-2-phenylethanone
Synonyms
1-(4-Chlorophenyl)-2-hydroxy-2-phenylethanone
4-Chlorobenzoin
1-(4-氯苯基)-2-羟基-2-苯乙酮
CAS Number
39774-18-0
MDL Number
MFCD00090148
PubChem SID
24883521
162236408
PubChem CID
13548305

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
647276 external link Add to cart Please log in.
Data Source Data ID
PubChem 13548305 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.612181  H Acceptors
H Donor LogD (pH = 5.5) 3.2541194 
LogD (pH = 7.4) 3.2541168  Log P 3.2541194 
Molar Refractivity 67.3257 cm3 Polarizability 26.134136 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
89-93 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
ClC6H4COCH(OH)C6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 647276 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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