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Benzeneacetyl Chloride, Α-Amino-, Hydrochloride (1:1), (Αr)-
CAS: 39878-87-0 | C8H9Cl2NO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
39878-87-0
Molecular Formula:
C8H9Cl2NO
Molecular Mass:
206.07 g/mol
Names and Synonyms:
Benzeneacetyl Chloride, Α-Amino-, Hydrochloride (1:1), (Αr)-
Benzeneacetyl chloride, α-amino-, hydrochloride (1:1), (αR)-
Benzeneacetyl chloride, α-amino-, hydrochloride, (R)-
Benzeneacetyl chloride, α-amino-, hydrochloride, (αR)-
D-(-)-Phenylglycyl chloride hydrochloride
D-(-)-α-Phenylglycyl chloride hydrochloride
D-(-)-2-Amino-2-phenylacetyl chloride hydrochloride
D-(-)-2-Phenylglycyl chloride hydrochloride
D-(-)-α-Aminophenylacetyl chloride hydrochloride
D-Phenylglycine chloride hydrochloride
D-Phenylglycyl chloride hydrochloride
D-(-)-α-Aminophenylacetic acid chloride hydrochloride
D-2-Phenylglycyl chloride hydrochloride
D-(-)-Phenylglycine chloride hydrochloride
(-)-Phenylglycyl chloride hydrochloride
(R)-(-)-2-Phenylglycine chloride hydrochloride
(R)-2-Amino-2-phenylacetyl chloride hydrochloride
(R)-(-)-2-PhenyLglycine chloride hydrochloride
Identifiers:
SMILES:
Cl.N[C@@H](C(=O)Cl)c1ccccc1
InChI:
InChI=1S/C8H8ClNO.ClH/c9-8(11)7(10)6-4-2-1-3-5-6;/h1-5,7H,10H2;1H/t7-;/m1./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 | 206.07 g/mol | CAS Common Chemistry |
| 206.07200000000003 g/mol | RDKit | |
| 205.006119268 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(Cl)C(N)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClNO.ClH/c9-8(11)7(10)6-4-2-1-3-5-6;/h1-5,7H,10H2;1H/t7-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GVVFCAFBYHYGEE-OGFXRTJISA-N | CAS Common Chemistry |
| Name | Benzeneacetyl chloride, α-amino-, hydrochloride (1:1), (αR)- | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 1.8736000000000002 | RDKit |
| Molar Refractivity | 51.478400000000015 | RDKit |
