An official website of the United States government

Phthalic acid, di(4-chloro-3-methylphenyl) ester

PubChem CID
6426054
Structure
Phthalic acid, di(4-chloro-3-methylphenyl) ester_small.png
Phthalic acid, di(4-chloro-3-methylphenyl) ester_3D_Structure.png
Molecular Formula
Synonyms
  • Phthalic acid, di(4-chloro-3-methylphenyl) ester
  • MBABVPFCQASPTD-UHFFFAOYSA-N
Molecular Weight
415.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2006-04-28
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Phthalic acid, di(4-chloro-3-methylphenyl) ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

bis(4-chloro-3-methylphenyl) benzene-1,2-dicarboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C22H16Cl2O4/c1-13-11-15(7-9-19(13)23)27-21(25)17-5-3-4-6-18(17)22(26)28-16-8-10-20(24)14(2)12-16/h3-12H,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

MBABVPFCQASPTD-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC1=C(C=CC(=C1)OC(=O)C2=CC=CC=C2C(=O)OC3=CC(=C(C=C3)Cl)C)Cl
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C22H16Cl2O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
415.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
6.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
414.0425644 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
414.0425644 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
52.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
507
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

NIST Number
309853
Library
Main library
Total Peaks
55
m/z Top Peak
273
m/z 2nd Highest
275
m/z 3rd Highest
274
Thumbnail
Thumbnail

6 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    Phthalic acid, di(4-chloro-3-methylphenyl) ester
    http://www.nist.gov/srd/nist1a.cfm
  2. PubChem
CONTENTS