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68208-25-3 molecular structure
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3-amino-3-(3-chlorophenyl)propan-1-ol

ChemBase ID: 293635
Molecular Formular: C9H12ClNO
Molecular Mass: 185.65068
Monoisotopic Mass: 185.06074169
SMILES and InChIs

SMILES:
OCCC(N)c1cccc(Cl)c1
Canonical SMILES:
OCCC(c1cccc(c1)Cl)N
InChI:
InChI=1S/C9H12ClNO/c10-8-3-1-2-7(6-8)9(11)4-5-12/h1-3,6,9,12H,4-5,11H2
InChIKey:
YQMOQQKIRFWPQL-UHFFFAOYSA-N

Cite this record

CBID:293635 http://www.chembase.cn/molecule-293635.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-(3-chlorophenyl)propan-1-ol
IUPAC Traditional name
3-amino-3-(3-chlorophenyl)propan-1-ol
Synonyms
3-AMino-3-(3-chloro-phenyl)-propan-1-ol
3-Amino-3-(3-chlorophenyl)-propan-1-ol
CAS Number
68208-25-3
PubChem SID
180679166
PubChem CID
5238060

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5238060 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.912956  H Acceptors
H Donor LogD (pH = 5.5) -1.8284394 
LogD (pH = 7.4) -0.7204025  Log P 1.1326838 
Molar Refractivity 50.1641 cm3 Polarizability 19.85573 Å3
Polar Surface Area 46.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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