Home > Compound List > Compound details
871252-64-1 molecular structure
click picture or here to close

4-[5-(trifluoromethyl)pyridin-2-yl]benzaldehyde

ChemBase ID: 39904
Molecular Formular: C13H8F3NO
Molecular Mass: 251.2039296
Monoisotopic Mass: 251.05579854
SMILES and InChIs

SMILES:
c1(cnc(c2ccc(C=O)cc2)cc1)C(F)(F)F
Canonical SMILES:
O=Cc1ccc(cc1)c1ccc(cn1)C(F)(F)F
InChI:
InChI=1S/C13H8F3NO/c14-13(15,16)11-5-6-12(17-7-11)10-3-1-9(8-18)2-4-10/h1-8H
InChIKey:
SBXWMOPSHGIWEN-UHFFFAOYSA-N

Cite this record

CBID:39904 http://www.chembase.cn/molecule-39904.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[5-(trifluoromethyl)pyridin-2-yl]benzaldehyde
IUPAC Traditional name
4-[5-(trifluoromethyl)pyridin-2-yl]benzaldehyde
Synonyms
4-[5-(Trifluoromethyl)-2-pyridinyl]-benzenecarbaldehyde
4-[5-(trifluoromethyl)pyridin-2-yl]benzaldehyde
4-[5-(trifluoromethyl)-2-pyridinyl]benzenecarbaldehyde
4-[5-(Trifluoromethyl)pyridin-2-yl]benzenaldehyde 95%
CAS Number
871252-64-1
MDL Number
MFCD06797372
PubChem SID
161003211
PubChem CID
2763359

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3765829  LogD (pH = 7.4) 3.3789694 
Log P 3.379  Molar Refractivity 61.223 cm3
Polarizability 23.254883 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
92 - 94 °C expand Show data source
92-94°C 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
90% 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