C1=CC(=CC(=C1)C(=O)O)C(=O)O
CAS: 121-91-5
Name: benzene-1,3-dicarboxylic acid
SMILES: C1=CC(=CC(=C1)C(=O)O)C(=O)O

Molecular Processing

Molecular formula
C8H6O4
Molecular weight
166.13
Exact mass
166.0266
XLogP
1.08
TPSA
74.6
H-bond donors
2
H-bond acceptors
2
Rotatable bonds
2
Heavy atoms
12
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0
Molar refractivity
40.36

Supplementary Information

InChIKey: QQVIHTHCMHWDBS-UHFFFAOYSA-N
Synonyms
ISOPHTHALIC ACID121-91-5Benzene-1,3-dicarboxylic acid1,3-Benzenedicarboxylic acidm-Phthalic acidm-Benzenedicarboxylic acidAcide isophtaliqueKyselina isoftalovaDTXSID3021485X35216H9FJNSC-15310DTXCID301485CHEBI:30802benzene-1,3-dicarboxylate;hydronRefChem:7642204-506-4Isophthalatem-DicarboxybenzeneMFCD00002516NSC 15310Acide isophtalique [French]Kyselina isoftalova [Czech]meta-benzenedicarboxylic acidHSDB 2090EINECS 204-506-4BRN 1909332AI3-16107WLN: QVR CVQ4-09-00-03292 (Beilstein Handbook Reference)MLS001075180
View source →
Involved in 63 reactions→

Extended Search

Substructure Search→Similarity Search→