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Chemical Product CAS:21758-94-1(2-acetyl-4-chlorophenoxy)acetic acid

CAS:21758-94-1
(2-acetyl-4-chlorophenoxy)acetic acid

  • CAS No:

    21758-94-1
  • Name:

    (2-acetyl-4-chlorophenoxy)acetic acid
  • Molecular Formula:

    C10H9ClO4
  • Molecular Weight:

    228.6291
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(2-acetyl-4-chlorophenoxy)acetic acid ( CASNO:21758-94-1 )

Identification and Related Records
Name:
(2-acetyl-4-chlorophenoxy)acetic acid
CAS Registry number:
21758-94-1
Iupac name:
2-(2-acetyl-4-chlorophenoxy)acetic acid
Synonyms:
NSC409414
AC1L8B7Z
NSC-409414
2-(2-acetyl-4-chlorophenoxy)acetic acid
21758-94-1
Molecular Formula:
C10H9ClO4
Molecular Weight:
228.6291
Inchi:
InChI=1/C10H9ClO4/c1-6(12)8-4-7(11)2-3-9(8)15-5-10(13)14/h2-4H,5H2,1H3,(H,13,14)
Canonical SMILES:
CC(=O)C1=C(C=CC(=C1)Cl)OCC(=O)O
Chemical and Physical Properties
Density:
1.36g/cm3
Boiling Point:
396.2°C at 760 mmHg
Vapour:
5.47E-07mmHg at 25°C
Refractive Index:
1.556
Flash Point:
193.4°C
Computed Properties:
Molecular Weight:228.62906 [g/mol]
Molecular Formula:C10H9ClO4
XLogP3:1.9
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:4
Tautomer Count:2
Exact Mass:228.018936
MonoIsotopic Mass:228.018936
Topological Polar Surface Area:63.6
Heavy Atom Count:15
Formal Charge:0
Complexity:254
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
Feature 3D Acceptor Count:4
Feature 3D Anion Count:1
Feature 3D Ring Count:1
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:62
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