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2H-1-Benzopyran-4-Amine, 3,4-Dihydro-, Hydrochloride (1:1), (4S)-
CAS: 1035093-81-2 | C9H12ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1035093-81-2
Molecular Formula:
C9H12ClNO
Molecular Mass:
185.65 g/mol
Names and Synonyms:
2H-1-Benzopyran-4-Amine, 3,4-Dihydro-, Hydrochloride (1:1), (4S)-
2H-1-Benzopyran-4-amine, 3,4-dihydro-, hydrochloride (1:1), (4S)-
(N)Chroman-4-amine hydrochloride
(4S)-Chroman-4-amine hydrochloride
(4S)-3,4-Dihydro-2H-1-benzopyran-4-amine hydrochloride
Identifiers:
SMILES:
Cl.N[C@H]1CCOc2ccccc21
InChI:
InChI=1S/C9H11NO.ClH/c10-8-5-6-11-9-4-2-1-3-7(8)9;/h1-4,8H,5-6,10H2;1H/t8-;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.65 g/mol | CAS Common Chemistry |
| 185.65400000000002 g/mol | RDKit | |
| 185.060741684 g/mol | RDKit | |
| Canonical SMILES | Cl.O1C=2C=CC=CC2C(N)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO.ClH/c10-8-5-6-11-9-4-2-1-3-7(8)9;/h1-4,8H,5-6,10H2;1H/t8-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BVMKYKMJUZEGBU-QRPNPIFTSA-N | CAS Common Chemistry |
| Name | 2H-1-Benzopyran-4-amine, 3,4-dihydro-, hydrochloride (1:1), (4S)- | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 1.8907 | RDKit |
| Molar Refractivity | 50.730400000000024 | RDKit |
