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100376-53-2 molecular structure
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2-(2-amino-6-chlorophenyl)ethan-1-ol

ChemBase ID: 55961
Molecular Formular: C8H10ClNO
Molecular Mass: 171.6241
Monoisotopic Mass: 171.04509163
SMILES and InChIs

SMILES:
c1(c(N)cccc1Cl)CCO
Canonical SMILES:
OCCc1c(N)cccc1Cl
InChI:
InChI=1S/C8H10ClNO/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3,11H,4-5,10H2
InChIKey:
PVBOKNRVNJCKRR-UHFFFAOYSA-N

Cite this record

CBID:55961 http://www.chembase.cn/molecule-55961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-amino-6-chlorophenyl)ethan-1-ol
IUPAC Traditional name
2-(2-amino-6-chlorophenyl)ethanol
Synonyms
2-(2-Amino-6-chlorophenyl)ethanol
2-(2-amino-6-chlorophenyl)ethan-1-ol
CAS Number
100376-53-2
MDL Number
MFCD00239021
PubChem SID
162060724
PubChem CID
713100

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 713100 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.816901  H Acceptors
H Donor LogD (pH = 5.5) 1.2673525 
LogD (pH = 7.4) 1.2696466  Log P 1.269676 
Molar Refractivity 47.1341 cm3 Polarizability 17.567568 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
TECH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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