terephthalic acid

C8H6O4 — CID 7489

IUPACterephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKeyKKEYFWRCBNTPAC-UHFFFAOYSA-N
MW166.13 g/mol
LogP1.08
Rot. Bonds2

About terephthalic acid

terephthalic acid (PubChem CID 7489) has the molecular formula C8H6O4 and a molecular weight of 166.13 g/mol. Its IUPAC name is terephthalic acid.

Molecular Properties

Compound Nameterephthalic acid
PubChem CID7489
Molecular FormulaC8H6O4
Molecular Weight166.13 g/mol
Exact Mass166.03
IUPAC Nameterephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
InChIKeyKKEYFWRCBNTPAC-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
Benzoyl Peroxide
CID 7187
Phthalic Acid
CID 1017
Sodium Benzoate
CID 517055
Dimethyl terephthalate
CID 8441
Isophthalic Acid
CID 8496
P-Toluic Acid
CID 7470
Potassium Benzoate
CID 23661960
2-Mercaptobenzoic Acid
CID 5443
4-tert-Butylbenzoic acid
CID 7403
2-Methylbenzoic acid
CID 8373
tert-Butyl peroxybenzoate
CID 11966

Frequently Asked Questions

What is the IUPAC name of terephthalic acid?
The IUPAC name of terephthalic acid (CID 7489) is terephthalic acid.
What is the SMILES notation for terephthalic acid?
The canonical SMILES for terephthalic acid is O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of terephthalic acid?
The InChIKey is KKEYFWRCBNTPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12).
What are the key properties of terephthalic acid?
terephthalic 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 terephthalic acid is sourced from PubChem (CID 7489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).