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Molecule
Phenylhydroxylamine
CAS: 100-65-2 · C6H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-65-2
- Molecular Formula
- C6H7NO
- Molecular Mass
- 109.13 g/mol
Identifiers
CAS Registry Number
100-65-2
SMILES
ONc1ccccc1
InChI Key
CKRZKMFTZCFYGB-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H
Names and Synonyms
- Phenylhydroxylamine Common Name
- Benzenamine, N-hydroxy- Synonym
- Hydroxylamine, N-phenyl- Synonym
- Hydroxylamine, β-phenyl- Synonym
- N-Hydroxybenzenamine Synonym
- N-Phenylhydroxylamine Synonym
- β-Phenylhydroxylamine Synonym
- Phenylhydroxylamine Synonym
- Phenylhydroxyamine Synonym
- N-Hydroxyaniline Synonym
- Hydroxyaminobenzene Synonym
- NSC 223099 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.13 g/mol | CAS Common Chemistry |
| 109.12799999999997 g/mol | RDKit | |
| 109.128 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylhydroxylamine | CAS Common Chemistry |
| Canonical SMILES | ONC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO/c8-7-6-4-2-1-3-5-6/h1-5,7-8H | CAS Common Chemistry |
| InChI Key | InChIKey=CKRZKMFTZCFYGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82 °C | CAS Common Chemistry |
| Name | N-Phenylhydroxylamine | CAS Common Chemistry |
| Phenylhydroxylamine | CAS Common Chemistry | |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 1.4876999999999998 | RDKit |
| 1.4877 | RDKit | |
| Molar Refractivity | 31.8512 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 109.052763844 g/mol | RDKit |
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 = 109.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO.
