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41870-82-0 molecular structure
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2-amino-1-(4-chlorophenyl)ethan-1-ol

ChemBase ID: 39905
Molecular Formular: C8H10ClNO
Molecular Mass: 171.6241
Monoisotopic Mass: 171.04509163
SMILES and InChIs

SMILES:
c1(ccc(cc1)Cl)C(O)CN
Canonical SMILES:
NCC(c1ccc(cc1)Cl)O
InChI:
InChI=1S/C8H10ClNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H,5,10H2
InChIKey:
QPHAZZJNYDEVHL-UHFFFAOYSA-N

Cite this record

CBID:39905 http://www.chembase.cn/molecule-39905.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-1-(4-chlorophenyl)ethan-1-ol
IUPAC Traditional name
2-amino-1-(4-chlorophenyl)ethanol
Synonyms
2-Amino-1-(4-chlorophenyl)-1-ethanol
2-Amino-1-(4-chlorophenyl)ethan-1-ol
4-Chloro-beta-hydroxyphenethylamine 95%
2-amino-1-(4-chlorophenyl)ethanol
CAS Number
41870-82-0
MDL Number
MFCD06797373
PubChem SID
161003212
PubChem CID
412434

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.085985  H Acceptors
H Donor LogD (pH = 5.5) -1.8604277 
LogD (pH = 7.4) -0.6344835  Log P 1.072724 
Molar Refractivity 45.2987 cm3 Polarizability 18.014194 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)
Melting Point
93 - 96 °C expand Show data source
93-96°C expand Show data source
97 - 99°C expand Show data source
Hydrophobicity(logP)
0.988 expand Show data source
Storage Condition
Store under N2 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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