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Molecule
O-[(2E)-3-Chloro-2-Propen-1-Yl]Hydroxylamine
CAS: 87851-77-2 · C3H6ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87851-77-2
- Molecular Formula
- C3H6ClNO
- Molecular Mass
- 107.54 g/mol
Identifiers
CAS Registry Number
87851-77-2
SMILES
NOC/C=C/Cl
InChI Key
XGNHRRHYGMFKAQ-OWOJBTEDSA-N
InChI
InChI=1S/C3H6ClNO/c4-2-1-3-6-5/h1-2H,3,5H2/b2-1+
Names and Synonyms
- O-[(2E)-3-Chloro-2-Propen-1-Yl]Hydroxylamine Common Name
- Hydroxylamine, O-[(2E)-3-chloro-2-propen-1-yl]- Synonym
- Hydroxylamine, O-(3-chloro-2-propenyl)-, (E)- Synonym
- Hydroxylamine, O-[(2E)-3-chloro-2-propenyl]- Synonym
- O-[(2E)-3-Chloro-2-propen-1-yl]hydroxylamine Synonym
- (3-trans-Chloroallyl)oxyamine Synonym
- (E)-O-(3-Chloro-2-propenyl)hydroxylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 107.54 g/mol | CAS Common Chemistry |
| 107.537 g/mol | chempirical lib | |
| Canonical SMILES | ClC=CCON | CAS Common Chemistry |
| InChI | InChI=1S/C3H6ClNO/c4-2-1-3-6-5/h1-2H,3,5H2/b2-1+ | CAS Common Chemistry |
| InChI Key | InChIKey=XGNHRRHYGMFKAQ-OWOJBTEDSA-N | CAS Common Chemistry |
| Name | O-[(2E)-3-Chloro-2-propen-1-yl]hydroxylamine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 0.6292000000000001 | RDKit |
| 0.6292 | RDKit | |
| Molar Refractivity | 25.132399999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 107.013791492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 107.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6ClNO.
