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63990-57-8

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Basic Information
CAS No.: 63990-57-8
Name: [2,4-Bis(1-methylbutyl)phenoxy]acetic acid chloride
Article Data: 2
Molecular Structure:
Molecular Structure of 63990-57-8 ([2,4-Bis(1-methylbutyl)phenoxy]acetic acid chloride)
Formula: C18H27 Cl O2
Molecular Weight: 310.90
Synonyms: Acetylchloride, [2,4-bis(1-methylbutyl)phenoxy]- (9CI)
Density: 1.02g/cm3
Boiling Point: 381.9°C at 760 mmHg
Flash Point: 140.4°C
Safety: A poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of Cl−.
PSA: 26.30000
LogP: 5.63800
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  • 2-[2,4-di(pentan-2-yl)phenoxy]acetyl chloride

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    2-[2,4-di(pentan-2-yl)phenoxy]acetyl chloride

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Chemistry

Empirical Formula of 2,4-Di-2-amylphenoxyacetyl chloride (CAS NO.63990-57-8): C18H27ClO2
Molecular Weight: 310.8588 g/mol
Index of Refraction: 1.498
Density: 1.02 g/cm3
Flash Point: 140.4 °C
Enthalpy of Vaporization: 63.03 kJ/mol
Boiling Point: 381.9 °C at 760 mmHg
Vapour Pressure: 4.89E-06 mmHg at 25 °C
Structure of 2,4-Di-2-amylphenoxyacetyl chloride (CAS NO.63990-57-8):
                  
IUPAC Name: 2-[2,4-Di(pentan-2-yl)phenoxy]acetyl chloride
Canonical SMILES: CCCC(C)C1=CC(=C(C=C1)OCC(=O)Cl)C(C)CCC
InChI: InChI=1S/C18H27ClO2/c1-5-7-13(3)15-9-10-17(21-12-18(19)20)16(11-15)14(4)8-6-2/h9-11,13-14H,5-8,12H2,1-4H3
InChIKey: NGNBDVOYPDDBFK-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

orl-rat LD50:>3200 mg/kg

     KODAK*    Kodak Company Reports. (343 State St., Rochester, NY 14650) 21MAY1971 .
2.    

ipr-rat LDLo:200 mg/kg

     KODAK*    Kodak Company Reports. (343 State St., Rochester, NY 14650) 21MAY1971 .

Safety Profile

A poison by intraperitoneal route. Moderately toxic by ingestion. When heated to decomposition 2,4-Di-2-amylphenoxyacetyl chloride (CAS NO.63990-57-8) emits toxic vapors of Cl−.

Specification

 2,4-Di-2-amylphenoxyacetyl chloride , its cas register number is 63990-57-8. It also can be called Acetyl chloride, (2,4-bis(1-methylbutyl)phenoxy)- ; and Acetyl chloride, 2,4-di-2-amylphenoxy- .