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CAS 61413-67-0

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Also known as: 61413-67-0, Chloromethyl laurate, Dodecanoic acid, chloromethyl ester, Chloromethyldodecanoate, Chloromethyl laurate #, Chloromethyl n-dodecanoate

Molecular Formula

C₁₃H₂₅ClO₂

Molecular Weight

248.79 g/mol

InChI Key

XCHDYWCWXAASER-UHFFFAOYSA-N

CAS 61413-67-0

1 2D Structure

CAS 61413-67-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

chloromethyl dodecanoate

2.1.2 InChI

InChI=1S/C13H25ClO2/c1-2-3-4-5-6-7-8-9-10-11-13(15)16-12-14/h2-12H2,1H3

2.1.3 InChI Key

XCHDYWCWXAASER-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCC(=O)OCCl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 61413-67-0

2. Chloromethyl Laurate

3. Dodecanoic Acid, Chloromethyl Ester

4. Chloromethyldodecanoate

5. Chloromethyl Laurate #

6. Chloromethyl N-dodecanoate

7. Schembl356145

8. Dtxsid20337603

9. Dodecanoic Acid Chloromethyl Ester

10. Mfcd29924218

11. Akos028108682

12. A1-09907

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₅ClO₂
Molecular Weight	248.79 g/mol
XLogP3	6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	12
Exact Mass	248.1543077 g/mol
Monoisotopic Mass	248.1543077 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	160
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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