Home > Compound List > Compound details
886763-29-7 molecular structure
click picture or here to close

1-[(1-aminopropan-2-yl)oxy]-2-chlorobenzene

ChemBase ID: 19212
Molecular Formular: C9H12ClNO
Molecular Mass: 185.65068
Monoisotopic Mass: 185.06074169
SMILES and InChIs

SMILES:
c1(OC(CN)C)c(Cl)cccc1
Canonical SMILES:
NCC(Oc1ccccc1Cl)C
InChI:
InChI=1S/C9H12ClNO/c1-7(6-11)12-9-5-3-2-4-8(9)10/h2-5,7H,6,11H2,1H3
InChIKey:
JXMKQIVAKQTVJV-UHFFFAOYSA-N

Cite this record

CBID:19212 http://www.chembase.cn/molecule-19212.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1-aminopropan-2-yl)oxy]-2-chlorobenzene
2-(2-chlorophenoxy)propan-1-amine
IUPAC Traditional name
1-[(1-aminopropan-2-yl)oxy]-2-chlorobenzene
2-(2-chlorophenoxy)propan-1-amine
Synonyms
1-[(1-aminopropan-2-yl)oxy]-2-chlorobenzene
2-(2-chlorophenoxy)propylamine
2-(2-Chloro-phenoxy)-propylamine
CAS Number
886763-29-7
MDL Number
MFCD03840191
PubChem SID
160982519
PubChem CID
3863425

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.92893636  LogD (pH = 7.4) 0.14183974 
Log P 2.0392106  Molar Refractivity 49.6946 cm3
Polarizability 19.93691 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.194 expand Show data source
Storage Warning
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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle