Home > Compound List > Compound details
55513-19-4 molecular structure
click picture or here to close

1-[(3-fluorophenyl)methyl]piperazine

ChemBase ID: 14579
Molecular Formular: C11H15FN2
Molecular Mass: 194.2486032
Monoisotopic Mass: 194.12192671
SMILES and InChIs

SMILES:
N1(Cc2cc(F)ccc2)CCNCC1
Canonical SMILES:
Fc1cccc(c1)CN1CCNCC1
InChI:
InChI=1S/C11H15FN2/c12-11-3-1-2-10(8-11)9-14-6-4-13-5-7-14/h1-3,8,13H,4-7,9H2
InChIKey:
ITHBJSRWFNLKIH-UHFFFAOYSA-N

Cite this record

CBID:14579 http://www.chembase.cn/molecule-14579.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3-fluorophenyl)methyl]piperazine
IUPAC Traditional name
1-[(3-fluorophenyl)methyl]piperazine
Synonyms
1-(3-Fluorobenzyl)piperazine
1-(3-Fluoro-benzyl)-piperazine
1-(3-fluorobenzyl)piperazine
1-(3-氟苄基)哌嗪
CAS Number
55513-19-4
MDL Number
MFCD02242870
PubChem SID
24884322
160977886
PubChem CID
903813

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.6199915  LogD (pH = 7.4) -0.29859373 
Log P 1.5214162  Molar Refractivity 55.5725 cm3
Polarizability 21.504154 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
281.3 °C/760 mmHg expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.106 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.529 expand Show data source
Partition Coefficient
1.402 expand Show data source
Hydrophobicity(logP)
2.018 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C11H15FN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 657867 external link
Packaging
1, 5 g in glass bottle

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