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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 17321-63-0, (4-acetamidophenyl) 2-chloroacetate, 4-(acetylamino)phenyl chloroacetate, 4-acetamidophenyl chloroacetate, 4-acetamidophenyl2-chloroacetate, P-acetamidophenyl chloroacetate

Molecular Formula

C₁₀H₁₀ClNO₃

Molecular Weight

227.64 g/mol

InChI Key

XUUVNQDYDVGMBF-UHFFFAOYSA-N

1 2D Structure

4-Acetamidophenyl 2-Chloroacetate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4-acetamidophenyl) 2-chloroacetate

2.1.2 InChI

InChI=1S/C10H10ClNO3/c1-7(13)12-8-2-4-9(5-3-8)15-10(14)6-11/h2-5H,6H2,1H3,(H,12,13)

2.1.3 InChI Key

XUUVNQDYDVGMBF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(=O)NC1=CC=C(C=C1)OC(=O)CCl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 17321-63-0

2. (4-acetamidophenyl) 2-chloroacetate

3. 4-(acetylamino)phenyl Chloroacetate

4. 4-acetamidophenyl Chloroacetate

5. 4-acetamidophenyl2-chloroacetate

6. P-acetamidophenyl Chloroacetate

7. Schembl668622

8. Dtxsid60534119

9. 4-(acetylamino)phenylchloroacetate

10. Zinc5519279

11. Db-028600

12. Ft-0749785

2.3 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₀ClNO₃
Molecular Weight	227.64 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	227.0349209 g/mol
Monoisotopic Mass	227.0349209 g/mol
Topological Polar Surface Area	55.4 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	237
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