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3158-98-3 molecular structure
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1-(2-amino-5-chlorophenyl)-1-phenylethan-1-ol

ChemBase ID: 164033
Molecular Formular: C14H14ClNO
Molecular Mass: 247.72006
Monoisotopic Mass: 247.07639175
SMILES and InChIs

SMILES:
c1cccc(c1)C(c1cc(ccc1N)Cl)(O)C
Canonical SMILES:
Clc1ccc(c(c1)C(c1ccccc1)(O)C)N
InChI:
InChI=1S/C14H14ClNO/c1-14(17,10-5-3-2-4-6-10)12-9-11(15)7-8-13(12)16/h2-9,17H,16H2,1H3
InChIKey:
SIGGISMALGOPAO-UHFFFAOYSA-N

Cite this record

CBID:164033 http://www.chembase.cn/molecule-164033.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-amino-5-chlorophenyl)-1-phenylethan-1-ol
IUPAC Traditional name
1-(2-amino-5-chlorophenyl)-1-phenylethanol
Synonyms
1-(2-Amino-5-chlorophenyl)-1-phenylethanol
2-Amino-5-chloro-α-methyl-benzhydrol
2-Amino-5-chloro-α-methyl-α-phenyl-benzenemethanol
1-(5-Chloro-2-aminophenyl)-1-phenylethanol
CAS Number
3158-98-3
PubChem SID
162258168
PubChem CID
102944

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C364280 external link Add to cart
PubChem 102944 external link
Data Source Data ID Price
TRC
C364280 external link Add to cart Please log in.
Data Source Data ID
PubChem 102944 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.504064  H Acceptors
H Donor LogD (pH = 5.5) 2.9065459 
LogD (pH = 7.4) 2.9071045  Log P 2.9071121 
Molar Refractivity 71.5011 cm3 Polarizability 27.2024 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Diethyl Ether expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C364280 external link
Etifoxine intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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