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Molecule
Orthocaine
CAS: 536-25-4 · C8H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 536-25-4
- Molecular Formula
- C8H9NO3
- Molecular Mass
- 167.16 g/mol
Identifiers
CAS Registry Number
536-25-4
SMILES
COC(=O)c1ccc(O)c(N)c1
InChI Key
VNQABZCSYCTZMS-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3
Names and Synonyms
- Orthocaine Synonym
- Benzoic acid, 3-amino-4-hydroxy-, methyl ester Synonym
- Orthoform Synonym
- Orthocaine Synonym
- Methyl 4-hydroxy-3-aminobenzoate Synonym
- 1-Hydroxy-2-amino-4-carbomethoxybenzene Synonym
- Methyl 3-amino-4-hydroxybenzoate Synonym
- Methyl m-amino-p-hydroxybenzoate Synonym
- Aminobenz Synonym
- Orthoderm Synonym
- 3-Amino-4-hydroxybenzoic acid methyl ester Synonym
- Orthoform New Synonym
- NSC 9813 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.164 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Orthocaine | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=C(O)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VNQABZCSYCTZMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 143 °C | CAS Common Chemistry |
| Name | Methyl 3-amino-4-hydroxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 0.7610000000000001 | RDKit |
| 0.761 | RDKit | |
| Molar Refractivity | 43.85870000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 167.058243148 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 = 167.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO3.
