CAS 29568-76-1

1 2D Structure

CAS 29568-76-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,5-dichloro-4-methoxybenzoyl chloride

2.1.2 InChI

InChI=1S/C8H5Cl3O2/c1-13-7-5(9)2-4(8(11)12)3-6(7)10/h2-3H,1H3

2.1.3 InChI Key

XWIGDNQZKUVSQD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=C(C=C1Cl)C(=O)Cl)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 29568-76-1

2. Benzoyl Chloride, 3,5-dichloro-4-methoxy-

3. 3,5-dichloro-4-methoxy-benzoyl Chloride

4. Schembl985523

5. Dtxsid80397026

6. Xwigdnqzkuvsqd-uhfffaoysa-n

7. Ac5825

8. Mfcd02063082

9. Akos000289066

10. As-65246

11. Bb 0244158

12. Ft-0742626

13. J-017567

2.3 Create Date

2005-09-11

3 Chemical and Physical Properties

Molecular Formula	C₈H₅Cl₃O₂
Molecular Weight	239.5 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	26.3
Heavy Atom Count	13
Formal Charge	0
Complexity	186
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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