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53360-89-7 molecular structure
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2-amino-1-(3-chlorophenyl)ethan-1-ol

ChemBase ID: 257212
Molecular Formular: C8H10ClNO
Molecular Mass: 171.6241
Monoisotopic Mass: 171.04509163
SMILES and InChIs

SMILES:
c1(cc(Cl)ccc1)C(O)CN
Canonical SMILES:
NCC(c1cccc(c1)Cl)O
InChI:
InChI=1S/C8H10ClNO/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4,8,11H,5,10H2
InChIKey:
STJIXOUDTUPEEL-UHFFFAOYSA-N

Cite this record

CBID:257212 http://www.chembase.cn/molecule-257212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-1-(3-chlorophenyl)ethan-1-ol
IUPAC Traditional name
2-amino-1-(3-chlorophenyl)ethanol
Synonyms
2-amino-1-(3-chlorophenyl)ethanol
CAS Number
53360-89-7
MDL Number
MFCD03428529
PubChem SID
164313122
PubChem CID
3751601

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-39055 external link Add to cart Please log in.
Data Source Data ID
PubChem 3751601 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.040667  H Acceptors
H Donor LogD (pH = 5.5) -1.8574386 
LogD (pH = 7.4) -0.6210592  Log P 1.072724 
Molar Refractivity 45.2987 cm3 Polarizability 18.015009 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.988 expand Show data source
Purity
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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