3-Methylphthalic Anhydride - CAS 4792-30-7
Catalog: |
BB026428 |
Product Name: |
3-Methylphthalic Anhydride |
CAS: |
4792-30-7 |
Synonyms: |
4-methylisobenzofuran-1,3-dione; 4-methyl-2-benzofuran-1,3-dione |
IUPAC Name: | 4-methyl-2-benzofuran-1,3-dione |
Description: | 3-Methylphthalic Anhydride (CAS# 4792-30-7) is a useful research chemical compound. |
Molecular Weight: | 162.14 |
Molecular Formula: | C9H6O3 |
Canonical SMILES: | CC1=CC=CC2=C1C(=O)OC2=O |
InChI: | InChI=1S/C9H6O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-4H,1H3 |
InChI Key: | TWWAWPHAOPTQEU-UHFFFAOYSA-N |
Boiling Point: | 315.6 °C at 760 mmHg |
Density: | 1.364 g/cm3 |
Solubility: | Soluble |
Appearance: | Pale yellow to light brown crystalline powder |
MDL: | MFCD00047316 |
LogP: | 1.30560 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
21696158 | 20110811 | Identification of the binding modes of N-phenylphthalimides inhibiting bacterial thymidylate synthase through X-ray crystallography screening | Journal of medicinal chemistry |
Complexity: | 234 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 162.031694049 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 162.031694049 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 43.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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