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Molecule
2-Nitrobenzyl Alcohol
CAS: 612-25-9 · C7H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 612-25-9
- Molecular Formula
- C7H7NO3
- Molecular Mass
- 153.14 g/mol
Identifiers
CAS Registry Number
612-25-9
SMILES
O=[N+]([O-])c1ccccc1CO
InChI Key
BWRBVBFLFQKBPT-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2
Names and Synonyms
- 2-Nitrobenzyl Alcohol Systematic Name
- Benzenemethanol, 2-nitro- Synonym
- Benzyl alcohol, o-nitro- Synonym
- 2-Nitrobenzenemethanol Synonym
- o-Nitrobenzyl alcohol Synonym
- 2-Nitrobenzyl alcohol Synonym
- o-(Hydroxymethyl)nitrobenzene Synonym
- NSC 66512 Synonym
- (2-Nitrophenyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.14 g/mol | CAS Common Chemistry |
| 153.13699999999997 g/mol | RDKit | |
| 153.137 g/mol | RDKit | |
| Boiling Point | 270 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4,9H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BWRBVBFLFQKBPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74 °C | CAS Common Chemistry |
| Name | 2-Nitrobenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.370000000000005 Ų | RDKit |
| 63.37 Ų | RDKit | |
| 58.53 Ų | chempirical lib | |
| LogP | 1.0871 | RDKit |
| Molar Refractivity | 39.01920000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 153.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 153.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7NO3.
