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Molecule
1,2-Benzisoxazole-3-Acetic Acid
CAS: 4865-84-3 · C9H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4865-84-3
- Molecular Formula
- C9H7NO3
- Molecular Mass
- 177.16 g/mol
Identifiers
CAS Registry Number
4865-84-3
SMILES
O=C(O)Cc1noc2ccccc12
InChI Key
BVSIAYQIMUUCRW-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO3/c11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H,11,12)
Names and Synonyms
- 1,2-Benzisoxazole-3-Acetic Acid Synonym
- 1,2-Benzisoxazole-3-acetic acid Synonym
- 1,2-Benzisoxazol-3-ylacetic acid Synonym
- NSC 179803 Synonym
- (Benzo[d]isoxazol-3-yl)acetic acid Synonym
- 2-(Benzisoxazol-3-yl)acetic acid Synonym
- Benzisoxazol-3-ylacetic acid Synonym
- 2-(Benzo[d]isoxazol-3-yl)acetic acid Synonym
- (1,2-Benzoxazol-3-yl)acetic acid Synonym
- 2-(1,2-Benzoxazol-3-yl)acetic acid Synonym
- 2-(1,2-Benzisoxazol-3-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.16 g/mol | CAS Common Chemistry |
| 177.15900000000002 g/mol | RDKit | |
| 177.159 g/mol | RDKit | |
| 178.167 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CC1=NOC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO3/c11-9(12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BVSIAYQIMUUCRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-125 °C | CAS Common Chemistry |
| Name | 1,2-Benzisoxazole-3-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.33 Ų | RDKit |
| 58.89 Ų | chempirical lib | |
| LogP | 1.4548999999999999 | RDKit |
| 1.4549 | RDKit | |
| Molar Refractivity | 45.34880000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 177.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
