phthalic acid

C8H6O4 — CID 1017

IUPACphthalic acid
SMILESO=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKeyXNGIFLGASWRNHJ-UHFFFAOYSA-N
MW166.13 g/mol
LogP1.08
Rot. Bonds2

About phthalic acid

phthalic acid (PubChem CID 1017) has the molecular formula C8H6O4 and a molecular weight of 166.13 g/mol. Its IUPAC name is phthalic acid.

Molecular Properties

Compound Namephthalic acid
PubChem CID1017
Molecular FormulaC8H6O4
Molecular Weight166.13 g/mol
Exact Mass166.03
IUPAC Namephthalic acid
SMILESO=C(O)c1ccccc1C(=O)O
InChIInChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKeyXNGIFLGASWRNHJ-UHFFFAOYSA-N
XLogP1.08
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Benzoic Acid
CID 243
Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Sodium Benzoate
CID 517055
Dimethyl Phthalate
CID 8554
Phthalic Anhydride
CID 6811
Terephthalic Acid
CID 7489
Dipentyl phthalate
CID 8561
Isophthalic Acid
CID 8496
2-Hydroxy-1,4-naphthoquinone
CID 6755
Mono(2-ethylhexyl) phthalate
CID 20393
P-Toluic Acid
CID 7470

Frequently Asked Questions

What is the IUPAC name of phthalic acid?
The IUPAC name of phthalic acid (CID 1017) is phthalic acid.
What is the SMILES notation for phthalic acid?
The canonical SMILES for phthalic acid is O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of phthalic acid?
The InChIKey is XNGIFLGASWRNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12).
What are the key properties of phthalic acid?
phthalic acid has a molecular weight of 166.13 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phthalic acid is sourced from PubChem (CID 1017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).