Home > Compound List > Compound details
85953-29-3 molecular structure
click picture or here to close

methyl 2-chloro-4-fluorobenzoate

ChemBase ID: 7850
Molecular Formular: C8H6ClFO2
Molecular Mass: 188.5834432
Monoisotopic Mass: 188.00403533
SMILES and InChIs

SMILES:
c1(c(cc(cc1)F)Cl)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc(cc1Cl)F
InChI:
InChI=1S/C8H6ClFO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,1H3
InChIKey:
YZDLPZNWBRBZMZ-UHFFFAOYSA-N

Cite this record

CBID:7850 http://www.chembase.cn/molecule-7850.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-chloro-4-fluorobenzoate
IUPAC Traditional name
methyl 2-chloro-4-fluorobenzoate
Synonyms
2-Chloro-4-fluorobenzoic acid methyl ester
Methyl 2-chloro-4-fluorobenzoate
Methyl 2-chloro-4-fluorobenzoate 97%
methyl 2-chloro-4-fluorobenzoate
Methyl 2-chloro-4-fluorobenzenecarboxylate
2-氯-4-氟苯甲酸甲酯
CAS Number
85953-29-3
MDL Number
MFCD00173937
PubChem SID
160971157
PubChem CID
2763551

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7234695  LogD (pH = 7.4) 2.7234695 
Log P 2.7234695  Molar Refractivity 43.1045 cm3
Polarizability 16.441147 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)
Melting Point
Oil expand Show data source
Boiling Point
103-105°C/15mm expand Show data source
103-105°C/15mm expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
>95% expand Show data source
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