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2905-67-1 molecular structure
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methyl 3,5-dichlorobenzoate

ChemBase ID: 10280
Molecular Formular: C8H6Cl2O2
Molecular Mass: 205.03804
Monoisotopic Mass: 203.97448479
SMILES and InChIs

SMILES:
c1(cc(cc(c1)C(=O)OC)Cl)Cl
Canonical SMILES:
COC(=O)c1cc(Cl)cc(c1)Cl
InChI:
InChI=1S/C8H6Cl2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3
InChIKey:
BTEVDFJXGLQUDS-UHFFFAOYSA-N

Cite this record

CBID:10280 http://www.chembase.cn/molecule-10280.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3,5-dichlorobenzoate
IUPAC Traditional name
methyl 3,5-dichlorobenzoate
Synonyms
Methyl 3,5-dichlorobenzoate 98%
3,5-Dichlorobenzoic acid methyl ester
Methyl 3,5-dichlorobenzoate
Methyl 3,5-dichlorobenzoate
3,5-二氯苯甲酸甲酯
CAS Number
2905-67-1
MDL Number
MFCD00032710
PubChem SID
160973587
PubChem CID
76192

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.184812  LogD (pH = 7.4) 3.184812 
Log P 3.184812  Molar Refractivity 47.6929 cm3
Polarizability 18.584661 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
58-60°C 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
98% expand Show data source
TECH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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