4-(1,3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-benzoic acid - CAS 227598-41-6
Catalog: |
BB067238 |
Product Name: |
4-(1,3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-benzoic acid |
CAS: |
227598-41-6 |
Synonyms: |
4-(1,3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-benzoic acid; 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid; 4-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid; 4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzenecarboxylic acid; 4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzoic acid; 4-phthalimidomethyl-benzoic acid |
IUPAC Name: | 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoic acid |
Description: | 4-(1,3-Dioxo-1,3-dihydro-isoindol-2-ylmethyl)-benzoic acid |
Molecular Weight: | 281.26 |
Molecular Formula: | C16H11NO4 |
Canonical SMILES: | C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=CC=C(C=C3)C(=O)O |
InChI: | InChI=1S/C16H11NO4/c18-14-12-3-1-2-4-13(12)15(19)17(14)9-10-5-7-11(8-6-10)16(20)21/h1-8H,9H2,(H,20,21) |
InChI Key: | NIHMCLGGARGAHJ-UHFFFAOYSA-N |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 429 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 281.06880783 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 281.06880783 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 74.7Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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