Terephthalaldehyde
PubChem CID: 12173
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| Compound Synonyms | TEREPHTHALALDEHYDE, 623-27-8, 1,4-Benzenedicarboxaldehyde, Terephthaldehyde, Terephthaldicarboxaldehyde, p-Phthalaldehyde, 1,4-Phthalaldehyde, Terephthalic aldehyde, Terephthaldialdehyde, Terephthaladehyde, p-Formylbenzaldehyde, 4-Formylbenzaldehyde, 1,4-Diformylbenzene, p-Benzenedicarboxaldehyde, Terephtaldehyde, benzene-1,4-dicarbaldehyde, Terephtaldehydes, 1,4-Benzenedialdehyde, Benzene-1,4-dicarboxaldehyde, 1,4-Benzenedicarbaldehyde, UNII-M2Y6E4N2TS, p-Phthaldialdehyde, EINECS 210-784-8, p-Benzenedialdehyde, M2Y6E4N2TS, NSC 13395, P-DIFORMYLBENZENE, MFCD00006949, NSC-13395, DTXSID6060769, HSDB 8458, 1,4-TEREPHTHALDICARBALDEHYDE, 1,4-DICARBOXALDEHYDE-BENZENE, Terephtaldehydes [French], Terephtaldehydes [French], terepthaldehyde, pPhthalaldehyde, terephthalaldehyd, pFormylbenzaldehyde, 4formylbenzaldehyde, terephthal aldehyde, 1,4Diformylbenzene, pBenzenedicarboxaldehyde, terephtaldicarboxaldehyde, WLN: VHR DVH, Terephthalaldehyde (8CI), 1,4Benzenedicarboxaldehyde, SCHEMBL31171, DTXCID9043300, HY-Y0425, NSC13395, STR02396, STL483078, AKOS000120450, CS-W020006, FT32794, UPCMLD0ENAT5955267:001, AC-10411, BP-12578, Terephthalaldehyde, ReagentPlus(R), 99%, DB-054132, NS00022535, T0010, EN300-20527, Terephthalaldehyde, purum, >=98.0% (HPLC), D70415, Terephthalaldehyde, Vetec(TM) reagent grade, 98%, Q27283404, F3202-0515, Z104478582, 27456-81-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | O=Ccccccc6))C=O |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoyl derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 107.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | terephthalaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H6O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | KUCOHFSKRZZVRO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1,4-benzene dicarboxaldehyde |
| Esol Class | Very soluble |
| Functional Groups | cC=O |
| Compound Name | Terephthalaldehyde |
| Exact Mass | 134.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.037 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 134.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H6O2/c9-5-7-1-2-8(6-10)4-3-7/h1-6H |
| Smiles | C1=CC(=CC=C1C=O)C=O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697802