Terephthalic acid
PubChem CID: 7489
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| Compound Synonyms | TEREPHTHALIC ACID, 100-21-0, p-Phthalic acid, 1,4-Benzenedicarboxylic acid, benzene-1,4-dicarboxylic acid, p-Dicarboxybenzene, p-Benzenedicarboxylic acid, p-Carboxybenzoic acid, Acide terephtalique, Tephthol, 1,4-dicarboxybenzene, para-Phthalic acid, Kyselina tereftalova, 4-Carboxybenzoic Acid, TA-33MP, WR 16262, NSC 36973, HSDB 834, TA 12, CCRIS 2786, p-Phthalate, UNII-6S7NKZ40BQ, EINECS 202-830-0, Kyselina terftalova, 6S7NKZ40BQ, BRN 1909333, DTXSID6026080, CHEBI:15702, AI3-16108, MFCD00002558, NSC-36973, Benzene-p-dicarboxylic acid, para-benzenedicarboxylic acid, DTXCID006080, EC 202-830-0, 4-09-00-03301 (Beilstein Handbook Reference), terephthalicacid, Acide terephtalique [French], Kyselina tereftalova [Czech], CAS-100-21-0, terephtalic acid, P-Phthelate, P-Phthelic acid, UB7, p-Benzenedicarboxylate, terephthalsäure, Benzene-p-dicarboxylate, p-Dicarboxybenzoic acid, P-PTHALIC ACID, benzene-1,4-dioic acid, WLN: QVR DVQ, Terephthalic acid, 97%, Terephthalic acid, 98%, Purified terephthalic acid, benzoic acid, 4-carboxy-, SCHEMBL1655, Benzene, p-dicarboxylic acid, Terephthalic acid (Standard), BIDD:ER0245, 1,4-benzene dicarboxylic acid, TEREPHTHALIC ACID [MI], CHEMBL1374420, TEREPHTHALIC ACID [HSDB], Benzene, 1,4-Dicarboxylic acid, BCP06429, HY-W010098R, NSC36973, STR02759, Tox21_201659, Tox21_303229, s6251, STL281856, Terephthalic acid, analytical standard, AKOS000119464, CS-W010814, FT28042, HY-W010098, NCGC00091618-01, NCGC00091618-02, NCGC00091618-03, NCGC00257014-01, NCGC00259208-01, AC-10250, BP-21157, NS00003928, T0166, EN300-18042, C06337, G73905, Terephthalic acid, SAJ special grade, >=98.0%, AE-562/40217759, Q408984, Terephthalic acid, Vetec(TM) reagent grade, 98%, Z57127536, 1,4-Benzenedicarboxylic acid, 1,4-Dicarboxybenzene, 4-Carboxybenzoic acid, 202-830-0, 211863-90-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC=O)cccccc6))C=O)O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Terephthalic acid is one isomer of the three phthalic acids. It finds important use as a commodity chemical, principally as a starting compound for the manufacture of polyester (specifically PET), used in clothing and to make plastic bottles. It is also known as 1,4-benzenedicarboxylic acid, and it has the chemical formula C6H4(COOH)2. -- Wikipedia [HMDB] |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 169.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | terephthalic acid |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.0 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H6O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | KKEYFWRCBNTPAC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Synonyms | 1,4-Benzenedicarboxylate, 1,4-Benzenedicarboxylic acid, Benzene-p-dicarboxylate, Benzene-p-dicarboxylic acid, Kyselina terftalova, p-Benzenedicarboxylate, p-Benzenedicarboxylic acid, p-Dicarboxybenzene, p-Phthalate, p-Phthalic acid, P-Phthelate, P-Phthelic acid, Para-benzenedicarboxylate, Para-benzenedicarboxylic acid, Terephthalate, terephthalic acid, TPA, Benzene-P-dicarboxylate, Benzene-P-dicarboxylic acid, P-Dicarboxybenzene, P-Phthalate, P-Phthalic acid, Disodium terephthalate, Terephthalic acid |
| Substituent Name | Para_phthalic_acid, Benzoic acid, Benzyl alcohol, Benzoyl, Dicarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Aromatic alcohol, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O |
| Compound Name | Terephthalic acid |
| Kingdom | Organic compounds |
| Exact Mass | 166.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.027 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 166.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12) |
| Smiles | C1=CC(=CC=C1C(=O)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | P-phthalic acid and derivatives |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Cassia Roxburghii (Plant) Rel Props:Reference:ISBN:9788172362089 - 2. Outgoing r'ship
FOUND_INto/from Firmiana Simplex (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788172361150