Home > Compound List > Compound details
630424-79-2 molecular structure
click picture or here to close

(2E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid

ChemBase ID: 180221
Molecular Formular: C10H9FO3
Molecular Mass: 196.1750632
Monoisotopic Mass: 196.05357237
SMILES and InChIs

SMILES:
C(=O)(/C=C/c1cc(c(cc1)F)OC)O
Canonical SMILES:
COc1cc(/C=C/C(=O)O)ccc1F
InChI:
InChI=1S/C10H9FO3/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
InChIKey:
NVEDFCULNXTLOA-HWKANZROSA-N

Cite this record

CBID:180221 http://www.chembase.cn/molecule-180221.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid
3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid
IUPAC Traditional name
3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid
(2E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid
Synonyms
3-methoxy-4-fluorocinnamic acid
3-(4-fluoro-3-methoxyphenyl)prop-2-enoic acid
CAS Number
630424-79-2
MDL Number
MFCD03002813
PubChem SID
164236131
PubChem CID
21889850

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21889850 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8828757  H Acceptors
H Donor LogD (pH = 5.5) 0.49891204 
LogD (pH = 7.4) -1.1012372  Log P 2.1211169 
Molar Refractivity 49.7395 cm3 Polarizability 18.44502 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
211 - 213°C expand Show data source
Hydrophobicity(logP)
2.241 expand Show data source
Purity
95% 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