Home > Compound List > Compound details
128800-56-6 molecular structure
click picture or here to close

methyl 2,4-dichloro-5-fluorobenzoate

ChemBase ID: 150864
Molecular Formular: C8H5Cl2FO2
Molecular Mass: 223.0285032
Monoisotopic Mass: 221.96506298
SMILES and InChIs

SMILES:
COC(=O)c1cc(c(cc1Cl)Cl)F
Canonical SMILES:
COC(=O)c1cc(F)c(cc1Cl)Cl
InChI:
InChI=1S/C8H5Cl2FO2/c1-13-8(12)4-2-7(11)6(10)3-5(4)9/h2-3H,1H3
InChIKey:
DOGWJTCXQCCQBY-UHFFFAOYSA-N

Cite this record

CBID:150864 http://www.chembase.cn/molecule-150864.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,4-dichloro-5-fluorobenzoate
IUPAC Traditional name
methyl 2,4-dichloro-5-fluorobenzoate
Synonyms
Methyl 2,4-dichloro-5-fluorobenzoate
2,4-二氯-5-氟苯甲酸甲酯
CAS Number
128800-56-6
MDL Number
MFCD00192287
PubChem SID
162245024
24864233
PubChem CID
688190

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
388491 external link Add to cart Please log in.
Data Source Data ID
PubChem 688190 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3275142  LogD (pH = 7.4) 3.3275142 
Log P 3.3275142  Molar Refractivity 47.9093 cm3
Polarizability 18.443176 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.448 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.539(lit.) expand Show data source
Vapor Pressure
0.15 psi ( 20 °C) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Linear Formula
Cl2C6H2(F)CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 388491 external link
Packaging
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