Home > Compound List > Compound details
263349-22-0 molecular structure
click picture or here to close

3-(pyrimidin-2-yl)benzaldehyde

ChemBase ID: 90788
Molecular Formular: C11H8N2O
Molecular Mass: 184.19402
Monoisotopic Mass: 184.06366289
SMILES and InChIs

SMILES:
n1cccnc1c1cc(ccc1)C=O
Canonical SMILES:
O=Cc1cccc(c1)c1ncccn1
InChI:
InChI=1S/C11H8N2O/c14-8-9-3-1-4-10(7-9)11-12-5-2-6-13-11/h1-8H
InChIKey:
ZBAZYPXXIVHUFO-UHFFFAOYSA-N

Cite this record

CBID:90788 http://www.chembase.cn/molecule-90788.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(pyrimidin-2-yl)benzaldehyde
IUPAC Traditional name
3-(pyrimidin-2-yl)benzaldehyde
Synonyms
3-pyrimidin-2-ylbenzaldehyde
3-(Pyrimidin-2-yl)benzaldehyde 95%
3-(PyriMidin-2-yl)benzaldehyde
CAS Number
263349-22-0
MDL Number
MFCD08056283
PubChem SID
162077519
PubChem CID
22630818

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22630818 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1057575  LogD (pH = 7.4) 2.1058266 
Log P 2.1058276  Molar Refractivity 64.7174 cm3
Polarizability 20.714891 Å3 Polar Surface Area 42.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
98-100°C expand Show data source
Storage Warning
Toxic/Harmful/Irritant/Store under Argon expand Show data source
Purity
97% 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