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Molecule
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
Identifiers
CAS Registry Number
39878-87-0
SMILES
Cl.N[C@@H](C(=O)Cl)c1ccccc1
InChI Key
GVVFCAFBYHYGEE-OGFXRTJISA-N
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
Names and Synonyms
- Benzeneacetyl Chloride, Α-Amino-, Hydrochloride (1:1), (Αr)- Synonym
- Benzeneacetyl chloride, α-amino-, hydrochloride (1:1), (αR)- Synonym
- Benzeneacetyl chloride, α-amino-, hydrochloride, (R)- Synonym
- Benzeneacetyl chloride, α-amino-, hydrochloride, (αR)- Synonym
- D-(-)-Phenylglycyl chloride hydrochloride Synonym
- D-(-)-α-Phenylglycyl chloride hydrochloride Synonym
- D-(-)-2-Amino-2-phenylacetyl chloride hydrochloride Synonym
- D-(-)-2-Phenylglycyl chloride hydrochloride Synonym
- D-(-)-α-Aminophenylacetyl chloride hydrochloride Synonym
- D-Phenylglycine chloride hydrochloride Synonym
- D-Phenylglycyl chloride hydrochloride Synonym
- D-(-)-α-Aminophenylacetic acid chloride hydrochloride Synonym
- D-2-Phenylglycyl chloride hydrochloride Synonym
- D-(-)-Phenylglycine chloride hydrochloride Synonym
- (-)-Phenylglycyl chloride hydrochloride Synonym
- (R)-(-)-2-Phenylglycine chloride hydrochloride Synonym
- (R)-2-Amino-2-phenylacetyl chloride hydrochloride Synonym
- (R)-(-)-2-PhenyLglycine chloride hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.07 g/mol | CAS Common Chemistry |
| 206.07200000000003 g/mol | RDKit | |
| 206.072 g/mol | RDKit | |
| 206.066 g/mol | chempirical lib | |
| 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 |
| 1.8736 | RDKit | |
| Molar Refractivity | 51.478400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 205.006119268 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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100
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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.
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MW = 206.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9Cl2NO.
