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Molecule
Benzenamine, 4-(Phenylmethoxy)-, Hydrochloride (1:1)
CAS: 51388-20-6 · C13H14ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51388-20-6
- Molecular Formula
- C13H14ClNO
- Molecular Mass
- 235.71 g/mol
Identifiers
CAS Registry Number
51388-20-6
SMILES
Cl.Nc1ccc(OCc2ccccc2)cc1
InChI Key
KQBDLOVXZHOAJI-UHFFFAOYSA-N
InChI
InChI=1S/C13H13NO.ClH/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;/h1-9H,10,14H2;1H
Names and Synonyms
- Benzenamine, 4-(Phenylmethoxy)-, Hydrochloride (1:1) Systematic Name
- Benzenamine, 4-(phenylmethoxy)-, hydrochloride (1:1) Synonym
- Benzenamine, 4-(phenylmethoxy)-, hydrochloride Synonym
- p-(Benzyloxy)aniline hydrochloride Synonym
- 4-(Benzyloxy)aniline hydrochloride Synonym
- 4-Benzyloxyaniline hydrochloric acid salt Synonym
- 4-Benzyloxyphenylamine hydrochloride Synonym
- 4-(Phenylmethoxy)aniline hydrochloride Synonym
- 4-[(Phenylmethyl)oxy]aniline hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 235.71 g/mol | CAS Common Chemistry |
| 235.714 g/mol | RDKit | |
| 235.711 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O(C1=CC=C(N)C=C1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13NO.ClH/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;/h1-9H,10,14H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=KQBDLOVXZHOAJI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222-223 °C | CAS Common Chemistry |
| Name | Benzenamine, 4-(phenylmethoxy)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 3.2696000000000014 | RDKit |
| 3.2696 | RDKit | |
| Molar Refractivity | 68.87640000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 235.076391748 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.
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MW = 235.71 g/mol. Edit any field — others recompute live.
