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CHEMISTRY

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Chemistry

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Also known as: 20143-48-0, (2,6-dimethylphenoxy)-acetylchloride, 2-(2,6-dimethylphenoxy)acetyl chloride, 2,6-dimethylphenoxyacetylchloride, Acetyl chloride, (2,6-dimethylphenoxy)-, Schembl2058983

Molecular Formula

C₁₀H₁₁ClO₂

Molecular Weight

198.64 g/mol

InChI Key

MTOBBJCWGZMHGE-UHFFFAOYSA-N

CAS 20143-48-0

1 2D Structure

CAS 20143-48-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(2,6-dimethylphenoxy)acetyl chloride

2.1.2 InChI

InChI=1S/C10H11ClO2/c1-7-4-3-5-8(2)10(7)13-6-9(11)12/h3-5H,6H2,1-2H3

2.1.3 InChI Key

MTOBBJCWGZMHGE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C(=CC=C1)C)OCC(=O)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 20143-48-0

2. (2,6-dimethylphenoxy)-acetylchloride

3. 2-(2,6-dimethylphenoxy)acetyl Chloride

4. 2,6-dimethylphenoxyacetylchloride

5. Acetyl Chloride, (2,6-dimethylphenoxy)-

6. Schembl2058983

7. 2,6-dimethyl-phenoxyacetyl Chloride

8. Zinc22058119

9. Akos006326494

10. Ft-0667506

11. J-013051

2.3 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₁ClO₂
Molecular Weight	198.64 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	198.0447573 g/mol
Monoisotopic Mass	198.0447573 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	172
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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