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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
Names and Synonyms:
Orthocaine
Benzoic acid, 3-amino-4-hydroxy-, methyl ester
Orthoform
Orthocaine
Methyl 4-hydroxy-3-aminobenzoate
1-Hydroxy-2-amino-4-carbomethoxybenzene
Methyl 3-amino-4-hydroxybenzoate
Methyl m-amino-p-hydroxybenzoate
Aminobenz
Orthoderm
3-Amino-4-hydroxybenzoic acid methyl ester
Orthoform New
NSC 9813
Identifiers:
SMILES:
COC(=O)c1ccc(O)c(N)c1
InChI:
InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,9H2,1H3
Key Properties
Melting Point
143 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.164 g/mol | RDKit | |
| 167.058243148 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 |
| Orthocaine | 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 |
| Molar Refractivity | 43.85870000000001 | RDKit |
