1,4-dichlorobenzene;phthalic acid

C14H10Cl2O4 — CID 146444395

IUPAC1,4-dichlorobenzene;phthalic acid
SMILESClc1ccc(Cl)cc1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C6H4Cl2/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-5-1-2-6(8)4-3-5/h1-4H,(H,9,10)(H,11,12);1-4H
InChIKeyPVSHSYPGKISVFI-UHFFFAOYSA-N
MW313.14 g/mol
LogP4.08
Rot. Bonds2

About 1,4-dichlorobenzene;phthalic acid

1,4-dichlorobenzene;phthalic acid (PubChem CID 146444395) has the molecular formula C14H10Cl2O4 and a molecular weight of 313.14 g/mol. Its IUPAC name is 1,4-dichlorobenzene;phthalic acid.

Molecular Properties

Compound Name1,4-dichlorobenzene;phthalic acid
PubChem CID146444395
Molecular FormulaC14H10Cl2O4
Molecular Weight313.14 g/mol
Exact Mass312.00
IUPAC Name1,4-dichlorobenzene;phthalic acid
SMILESClc1ccc(Cl)cc1.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4.C6H4Cl2/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-5-1-2-6(8)4-3-5/h1-4H,(H,9,10)(H,11,12);1-4H
InChIKeyPVSHSYPGKISVFI-UHFFFAOYSA-N
XLogP4.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.14
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 161084506
barium(2+);hydride;phthalic acid
CID 173000011
hydride;phthalic acid;rubidium(1+)
CID 173256629
magnesium;hydride;phthalic acid
CID 173000994
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CID 174433443
dilithium;hydride;phthalic acid
CID 173011412
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CID 175440203
formaldehyde;phthalic acid
CID 174659618

Frequently Asked Questions

What is the IUPAC name of 1,4-dichlorobenzene;phthalic acid?
The IUPAC name of 1,4-dichlorobenzene;phthalic acid (CID 146444395) is 1,4-dichlorobenzene;phthalic acid.
What is the SMILES notation for 1,4-dichlorobenzene;phthalic acid?
The canonical SMILES for 1,4-dichlorobenzene;phthalic acid is Clc1ccc(Cl)cc1.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of 1,4-dichlorobenzene;phthalic acid?
The InChIKey is PVSHSYPGKISVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C6H4Cl2/c9-7(10)5-3-1-2-4-6(5)8(11)12;7-5-1-2-6(8)4-3-5/h1-4H,(H,9,10)(H,11,12);1-4H.
What are the key properties of 1,4-dichlorobenzene;phthalic acid?
1,4-dichlorobenzene;phthalic acid has a molecular weight of 313.14 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichlorobenzene;phthalic acid is sourced from PubChem (CID 146444395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).