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Molecule
O-Benzylhydroxylamine
CAS: 622-33-3 · C7H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 622-33-3
- Molecular Formula
- C7H9NO
- Molecular Mass
- 123.16 g/mol
Identifiers
CAS Registry Number
622-33-3
SMILES
NOCc1ccccc1
InChI Key
XYEOALKITRFCJJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO/c8-9-6-7-4-2-1-3-5-7/h1-5H,6,8H2
Names and Synonyms
- O-Benzylhydroxylamine Synonym
- Hydroxylamine, O-(phenylmethyl)- Synonym
- Hydroxylamine, O-benzyl- Synonym
- Benzyloxyamine Synonym
- O-(Phenylmethyl)hydroxylamine Synonym
- O-Benzylhydroxylamine Synonym
- SNR 1635 Synonym
- O-Benzyloxyamine Synonym
- α-(Aminooxy)toluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.16 g/mol | CAS Common Chemistry |
| 123.15499999999996 g/mol | RDKit | |
| 123.155 g/mol | RDKit | |
| Canonical SMILES | O(N)CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO/c8-9-6-7-4-2-1-3-5-7/h1-5H,6,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XYEOALKITRFCJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229-235 °C | CAS Common Chemistry |
| Name | O-Benzylhydroxylamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 1.0769 | RDKit |
| 1.01 | chempirical lib | |
| Molar Refractivity | 35.41840000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 123.068413908 g/mol | RDKit |
| Boiling Point | 118-119 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 123.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO.
