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2905-69-3 | Benzoic acid, 2,5-dichloro-, methyl ester
CAS No: 2905-69-3 Catalog No: AG002X7B MDL No:MFCD00000606
Product Description
Catalog Number:
AG002X7B
Chemical Name:
Benzoic acid, 2,5-dichloro-, methyl ester
CAS Number:
2905-69-3
Molecular Formula:
C8H6Cl2O2
Molecular Weight:
205.0380
MDL Number:
MFCD00000606
IUPAC Name:
methyl 2,5-dichlorobenzoate
InChI:
InChI=1S/C8H6Cl2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
InChI Key:
SPJQBGGHUDNAIC-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(Cl)ccc1Cl
EC Number:
220-815-7
UNII:
J07555O4HE
Properties
Complexity:
172
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.974g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
205.034g/mol
Monoisotopic Mass:
203.974g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
Literature
| Title | Journal |
|---|---|
| Quantum chemical studies of FT-IR and Raman spectra of methyl 2,5-dichlorobenzoate. | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy 20110901 |
| Methyl 2,5-dichloro-benzoate. | Acta crystallographica. Section E, Structure reports online 20081001 |
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