2-(aziridin-1-yl)ethan-1-ol

• ChemBase ID: 111967
• Molecular Formular: C4H9NO
• Molecular Mass: 87.12036
• Monoisotopic Mass: 87.06841391
• SMILES: OCCN1CC1
• Canonical SMILES: OCCN1CC1
• InChI: InChI=1S/C4H9NO/c6-4-3-5-1-2-5/h6H,1-4H2
• InChIKey: VYONOYYDEFODAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aziridin-1-yl)ethan-1-ol
• IUPAC Traditional name: 1-aziridineethanol
• Synonyms: 2-(AZIRIDINYL)ETHANOL; 2-(Aziridin-1-yl)ethanol; 1-(2-Hydroxyethyl)ethylenimine; 1-Aziridineethanol; 1-羟乙基氮丙啶; 1-丫啶乙醇

Database IDs

• CAS Number: 1072-52-2
• EC Number: 214-009-4
• MDL Number: MFCD00005119
• PubChem SID: 24846747; 162098153
• PubChem CID: 14074

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4803605
• LogD (pH = 7.4): -0.7002747
• Log P: -0.67145747
• Molar Refractivity: 24.3114 cm^3
• Polarizability: 9.517664 Å^3
• Polar Surface Area: 23.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 167.9 °C(lit.)
• Flash Point: 152.6 °F; 67 °C
• Auto Ignition Point: 635 °F
• Density: 1.088 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.456(lit.)
• Vapor Density: 3 (vs air)

Safety Information

• RTECS: CM7000000
• European Hazard Symbols: Corrosive (C); Toxic (T)
• UN Number: 2922
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 24/25-34; R:25-27-34
• Safety Statements: 23-36/37/39-45; S:26-28-29-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2922 8/PG 2

Product Information

• Purity: 97%; 98%
• Contains: 1-3% dissolved sodium hydroxide as inhibitor
• Empirical Formula (Hill Notation): C4H9NO

DETAILS

MP Biomedicals - 05221999

MP Biomedicals Rare Chemical collection