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Molecule
N-(Hydroxymethyl)Phthalimide
CAS: 118-29-6 · C9H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118-29-6
- Molecular Formula
- C9H7NO3
- Molecular Mass
- 177.16 g/mol
Identifiers
CAS Registry Number
118-29-6
SMILES
O=C1c2ccccc2C(=O)N1CO
InChI Key
MNSGOOCAMMSKGI-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h1-4,11H,5H2
Names and Synonyms
- N-(Hydroxymethyl)Phthalimide Synonym
- 1H-Isoindole-1,3(2H)-dione, 2-(hydroxymethyl)- Synonym
- Phthalimide, N-(hydroxymethyl)- Synonym
- 2-(Hydroxymethyl)-1H-isoindole-1,3(2H)-dione Synonym
- Phthalimidomethyl alcohol Synonym
- (Hydroxymethyl)phthalimide Synonym
- N-(Hydroxymethyl)phthalimide Synonym
- N-Methylolphthalimide Synonym
- NSC 27350 Synonym
- NSC 27471 Synonym
- NSC 39723 Synonym
- 2-(Hydroxymethyl)isoindoline-1,3-dione Synonym
- 2-(Hydroxymethyl)-2,3-dihydro-1H-isoindole-1,3-dione Synonym
- 2-(Hydroxymethyl)isoindole-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.16 g/mol | CAS Common Chemistry |
| 177.15899999999996 g/mol | RDKit | |
| 177.159 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO3/c11-5-10-8(12)6-3-1-2-4-7(6)9(10)13/h1-4,11H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MNSGOOCAMMSKGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-142 °C | CAS Common Chemistry |
| Name | N-(Hydroxymethyl)phthalimide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| 57.38 Ų | chempirical lib | |
| LogP | 0.2324 | RDKit |
| Molar Refractivity | 44.02780000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 177.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 177.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO3.
