Home > Compound List > Compound details
944905-42-4 molecular structure
click picture or here to close

5-methoxy-2-(trifluoromethyl)benzaldehyde

ChemBase ID: 803091
Molecular Formular: C9H7F3O2
Molecular Mass: 204.1458896
Monoisotopic Mass: 204.03981412
SMILES and InChIs

SMILES:
c1(c(ccc(c1)OC)C(F)(F)F)C=O
Canonical SMILES:
O=Cc1cc(OC)ccc1C(F)(F)F
InChI:
InChI=1S/C9H7F3O2/c1-14-7-2-3-8(9(10,11)12)6(4-7)5-13/h2-5H,1H3
InChIKey:
QFKMLBPPJRRDBX-UHFFFAOYSA-N

Cite this record

CBID:803091 http://www.chembase.cn/molecule-803091.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-2-(trifluoromethyl)benzaldehyde
IUPAC Traditional name
5-methoxy-2-(trifluoromethyl)benzaldehyde
Synonyms
5-METHOXY-2-(TRIFLUOROMETHYL)BENZALDEHYDE
CAS Number
944905-42-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19732 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19732 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4059253  LogD (pH = 7.4) 2.4059253 
Log P 2.4059253  Molar Refractivity 45.0789 cm3
Polarizability 16.020838 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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