1-Aziridineethanol, alpha-phenyl-

HCID 28834CAS 15591-40-9

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Basic information

Standard SMILES: OC(CN1CC1)c1ccccc1
InChIKey: LYWIFGDFJLWXHK-UHFFFAOYSA-N
Molecular formula: C10H13NO
Average molar mass: 163.22 g/mol
Monoisotopic mass: 163.09971404

Names & identifiers

Preferred name: 1-Aziridineethanol, alpha-phenyl-
IUPAC: 2-(aziridin-1-yl)-1-phenylethanol
English name: alpha-phenylaziridine-1-ethanol
Molecular formula: C10H13NO
Molecular weight: 163.22

Names & synonyms

17918-11-5alpha-Phenyl-1-aziridineethanol1-AZIRIDINEETHANOL, alpha-PHENYL-1-Aziridineethanol, .alpha.-phenyl-Ethanol, 2-(1-aziridinyl)-1-phenyl-EINECS 241-861-4NSC 152375BRN 0132133alpha-(1-Aziridinylmethyl)benzyl alcoholAI3-50475Benzyl alcohol, alpha-(1-aziridinylmethyl)-Benzenemethanol, alpha-(1-aziridinylmethyl)-

Show more names

α-Phenyl-1-aziridineethanol1-Aziridineethanol, α-phenyl-alpha-phenylaziridine-1-ethanol2-(1-Aziridinyl)-1-phenylethanol1-Phenyl-2-(1-aziridinyl)ethanol2-aziridin-1-yl-1-phenyl-ethanol

DTXSID508849985-20-01-00021 (Beilstein Handbook Reference)RefChem:74939DTXCID6010244111-Aziridineethanol, alpha-phenyl-, (+-)-1-Aziridineethanol, .alpha.-phenyl-, (.+-.)-15591-40-9605-034-5

Database identifiers

CAS: 15591-40-9、17918-11-5
PubChem CID: 28834
DTXSID: DTXSID50884998
EC Number: 241-861-4、605-034-5
Nikkaji: J25.393F

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 23.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 139

Physicochemical properties

Melting point: 73 °C · 73 °C
Boiling point: 290.31 °C · 290.31°C (rough estimate)
Density: 1.0508 · 1.0508 (rough estimate)
refractive index: 1.54 · 1.5400 (estimate)
pka: 14.16 · 14.16±0.20(Predicted)
EPA Substance Registry System: 1 · 1-Aziridineethanol, .alpha.-phenyl- (17918-11-5)
TSCA: TSCA listed
Toxicity: 50 orl-mus: · LD50 orl-mus: 133 mg/kg EJMCA5 12,149,77