Structure & Deep Data of Phthalic acid (C8H6O4)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The phthalic acid molecule contains a total of 18 bond(s). There are 12 non-H bond(s), 8 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 2 carboxylic acid(s) (aromatic), and 2 hydroxyl group(s). Images of the chemical structure of phthalic acid are given below:

The 2D chemical structure image of phthalic acid is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of phthalic acid are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of phthalic acid is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of phthalic acid. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Phthalic acid Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of phthalic acid

  The SMILES string of phthalic acid is OC(=O)c1ccccc1C(O)=O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the phthalic acid.

• Structure Data File (SDF/MOL File) of phthalic acid

  The structure data file (SDF/MOL File) of phthalic acid is available for download in the SDF page of phthalic acid, which provides the information about the atoms, bonds, connectivity and coordinates of phthalic acid. The phthalic acid structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of phthalic acid

  The molecular formula of phthalic acid is available in chemical formula page of phthalic acid, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of phthalic acid

  The molecular weight of phthalic acid is available in molecular weight page of phthalic acid, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

• Other names (synonyms) or registry numbers of phthalic acid

  The phthalic acid compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of phthalic acid including the various registry numbers, if available:

  • C-33483
  • EN300-17992
  • BBV-57542340
  • AR-1L0961
  • 4401-64-3
  • Phthalic acid, United States Pharmacopeia (USP) Reference Standard
  • Phthalic acid, European Pharmacopoeia (EP) Reference Standard
  • 3B1-008717
  • Z57127456
  • J-523870

  • I01-7091
  • AB-131/40237186
  • Phthalic acid, puriss. p.a., >=99.5% (T)
  • Phthalic acid, Vetec(TM) reagent grade, 98%
  • Phthalic acid, SAJ special grade, >=99.0%
  • Phthalic acid, SAJ first grade, >=99.0%
  • Phthalic acid, ACS, 99.5% min. 100g
  • P0287
  • H2983
  • 6838-85-3 (mono-lead(2+) salt)

  • Phthalic acid, ACS reagent, >=99.5%
  • 15968-01-1 (di-hydrochloride salt)
  • CAS-88-99-3
  • RTR-027988
  • 827-27-0 (mono-hydrochloride salt)
  • 10197-71-4 (hydrochloride salt)
  • 33227-10-0 (mono-Ru salt)
  • 15656-86-7 (mono-barium salt)
  • BDBM50080272
  • ANW-39200

  • 5793-85-1 (mono-calcium salt)
  • 4409-98-7 (di-potassium salt)
  • Phthalic acid, reagent grade, 98%
  • 877-24-7 (mono-potassium salt)
  • 29801-94-3 (potassium salt)
  • Phthalic acid, analytical standard
  • HMS3604J03
  • HMS3039E17
  • s164
  • HMDB02107

  • 6O7F7IX66E
  • 3,4-benzenedicarboxylic acid
  • BENZENEDICARBOXYLICACID
  • bmse000391
  • PHTHALIC ACID, ACS
  • Phthalic acid, 99.5%
  • Phthalate standard for IC
  • benzene-1,2-dioic acid
  • Phthalic acid, ~99%
  • o-Benzenedicarboxylate

  • o-Carboxybenzoic acid
  • phthalsäure
  • 4kww
  • Orthophthalic acid
  • o-Carboxybenzoate
  • Naphthalinic acid
  • Pathalc acd
  • Phthalinic acid
  • Alizarinic acid
  • Phthalinate

  • Naphthalinate
  • Alizarinate
  • PHTHALIC ACID (CARBOXYL-13C)
  • 1,2-Benzenedicarboxylic acid, 1-methyl-1,2-ethanediyl diisooctyl ester
  • phthals
  • F3110-2832
  • 1,2-Propylene glycol, bis(isooctyl phthalate)
  • MFCD00002467
  • PHTHALICACID
  • Sunftal 20

  • Kyselina ftalova [Czech]
  • Acide phtalique [French]
  • ortho-phthalic acid
  • Kyselina ftalova
  • Acide phtalique
  • Pathalic acid
  • o-benzenedicarboxylic acid
  • o-dicarboxybenzene
  • o-phthalic acid
  • 1,2-benzenedicarboxylic acid

  • 88-99-3
  • phthalic acid

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Phthalic acid Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of phthalic acid?
C8H6O4
How many atoms and what are the elements included the phthalic acid molecule?
18 atom(s) - 6 Hydrogen atom(s), 8 Carbon atom(s), and 4 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the phthalic acid structure?
18 bond(s) - 12 non-H bond(s), 8 multiple bond(s), 2 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 2 carboxylic acid(s) (aromatic), and 2 hydroxyl group(s)
What’s the phthalic acid’s molecular weight?
166.13084 g/mol
What’s the SMILES code of phthalic acid?
OC(=O)c1ccccc1C(O)=O
What’s the InChI string of phthalic acid?
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’s the InChIKey code of phthalic acid?
XNGIFLGASWRNHJ-UHFFFAOYSA-N

823 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).