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109936-21-2 molecular structure
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2-(4-chlorophenyl)-1,1-diphenylethan-1-ol

ChemBase ID: 58802
Molecular Formular: C20H17ClO
Molecular Mass: 308.80138
Monoisotopic Mass: 308.09679284
SMILES and InChIs

SMILES:
c1(ccc(cc1)CC(c1ccccc1)(c1ccccc1)O)Cl
Canonical SMILES:
Clc1ccc(cc1)CC(c1ccccc1)(c1ccccc1)O
InChI:
InChI=1S/C20H17ClO/c21-19-13-11-16(12-14-19)15-20(22,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,22H,15H2
InChIKey:
GKNSRWXOHBCRTI-UHFFFAOYSA-N

Cite this record

CBID:58802 http://www.chembase.cn/molecule-58802.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-chlorophenyl)-1,1-diphenylethan-1-ol
IUPAC Traditional name
2-(4-chlorophenyl)-1,1-diphenylethanol
Synonyms
2-(4-Chlorophenyl)-1,1-diphenylethanol
2-(4-Chlorophenyl)-1,1-diphenylethanol
2-(4-氯苯基)-1,1-联苯基乙醇
CAS Number
109936-21-2
MDL Number
MFCD00017507
PubChem SID
162063565
PubChem CID
1268061

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1268061 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.27831  H Acceptors
H Donor LogD (pH = 5.5) 5.3923645 
LogD (pH = 7.4) 5.3923635  Log P 5.3923645 
Molar Refractivity 91.4197 cm3 Polarizability 35.618694 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C20H17ClO expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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