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Benzenemethanol, a-[(1S)-1-(methylnitrosoamino)ethyl]-, (aS)-(9CI, ACI); (aS)-a-[(1S)-1-(Methylnitrosoamino)ethyl]benzenemethanol (ACI); Benzenemethanol, a-[1-(methylnitrosoamino)ethyl]-, [S-(R*,R*)]-(ZCI); Benzyl alcohol, a-[1-(methylnitrosamino)ethyl]

HCID 7076477
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Basic information

CAS
1850-88-0
Standard SMILES
C[C@@H]([C@@H](O)c1ccccc1)N(C)N=O
InChIKey
ZVTOLKAVCZXHFM-WCBMZHEXSA-N
Molecular formula
C10H14N2O2
Average molar mass
194.23 g/mol
Monoisotopic mass
194.10552769

Names & identifiers

Preferred name
Benzenemethanol, a-[(1S)-1-(methylnitrosoamino)ethyl]-, (aS)-(9CI, ACI); (aS)-a-[(1S)-1-(Methylnitrosoamino)ethyl]benzenemethanol (ACI); Benzenemethanol, a-[1-(methylnitrosoamino)ethyl]-, [S-(R*,R*)]-(ZCI); Benzyl alcohol, a-[1-(methylnitrosamino)ethyl]
IUPAC
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylnitrous amide
English name
Benzenemethanol, α-[(1S)-1-(methylnitrosoamino)ethyl]-, (αS)-
Molecular formula
C10H14N2O2
Molecular weight
194.23

Names & synonyms

1850-88-0Benzenemethanol, a-[(1S)-1-(methylnitrosoamino)ethyl]-, (aS)- (9CI, ACI); (aS)-a-[(1S)-1-(Methylnitrosoamino)ethyl]benzenemethanol (ACI); Benzenemethanol, a-[1-(methylnitrosoamino)ethyl]-, [S-(R*,R*)]- (ZCI); Benzyl alcohol, a-[1-(methylnitrosamino)ethyl]N-nitroso-pseudoephedrineTQ7DVT7UG8(1S,2S)-N-NitrosopseudoephedrineN-Nitroso Pseudoephedrine (N-Nitroso Ephedrine HCl EP Impurity B)STL525438AKOS03048997884472-35-5(1S,2S)-2-[METHYL(NITROSO)AMINO]-1-PHENYLPROPAN-1-OL(alphaS)-alpha-[(1S)-1-(Methylnitrosoamino)ethyl]benzenemethanolN-((1S,2S)-1-hydroxy-1-phenylpropan-2-yl)-N-methylnitrous amide
Show more names
Ephedrine Impurity 15 (N-nitroso Pseudoephedrine)Benzenemethanol, α-[(1S)-1-(methylnitrosoamino)ethyl]-, (αS)-N-Nitroso-PseudoephedrineQ: What is N-Nitroso-Pseudoephedrine Q: What is the CAS Number of N-Nitroso-Pseudoephedrine Q: What is the storage condition of N-Nitroso-Pseudoephedrine
Benzenemethanol, alpha-[(1S)-1-(methylnitrosoamino)ethyl]-, (alphaS)-

Database identifiers

CAS
1850-88-0
PubChem CID
7076477
UNII
TQ7DVT7UG8

Properties

Computed structural properties

XLogP
1.5
Topological polar surface area
52.9 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
3
Heavy atoms
14
Formal charge
0
Complexity
181

Physicochemical properties

Melting point
84 · 84-86 °C
Boiling point
380.6 · 380.6±35.0 °C(Predicted)
Density
1.12 · 1.12±0.1 g/cm3(Predicted)
solubility
Chloroform (Slightly), Methanol (Slightly)
form
Solid
pka
13.44 · 13.44±0.20(Predicted)
color
White to Off-White

Chemistry & industry

Applications · 1 item

Uses(αS)-α-[(1S)-1-(Methylnitrosoamino)ethyl]benzenemethanol can be used in catalytic asymmetric addition of diethylzinc to aldehydes. It is a derivative of (+)-Pseudoephedrine, which may be used in pharmaceutical compositions to treat allergic rhinitis as well as inflammation and edema.

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