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4-[(3-Hydroxypropyl)Amino]-3-Nitrophenol
CAS: 92952-81-3 | C9H12N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92952-81-3
Molecular Formula:
C9H12N2O4
Molecular Mass:
212.20 g/mol
Names and Synonyms:
4-[(3-Hydroxypropyl)Amino]-3-Nitrophenol
Phenol, 4-[(3-hydroxypropyl)amino]-3-nitro-
4-[(3-Hydroxypropyl)amino]-3-nitrophenol
HC Red BN
Velsol Red BN
TM Red 2
Jarocol Red BN
3-Nitro-4-hydroxypropylaminophenol
Identifiers:
SMILES:
O=[N+]([O-])c1cc(O)ccc1NCCCO
InChI:
InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2
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 | 212.20 g/mol | CAS Common Chemistry |
| 212.20499999999996 g/mol | RDKit | |
| 212.079706864 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(O)=CC=C1NCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VTXBLQLZQLHDIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-[(3-Hydroxypropyl)amino]-3-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.63000000000001 Ų | RDKit |
| LogP | 1.0946999999999998 | RDKit |
| Molar Refractivity | 54.953700000000026 | RDKit |
