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1072-52-2 molecular structure
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2-(aziridin-1-yl)ethan-1-ol

ChemBase ID: 111967
Molecular Formular: C4H9NO
Molecular Mass: 87.12036
Monoisotopic Mass: 87.06841391
SMILES and InChIs

SMILES:
OCCN1CC1
Canonical SMILES:
OCCN1CC1
InChI:
InChI=1S/C4H9NO/c6-4-3-5-1-2-5/h6H,1-4H2
InChIKey:
VYONOYYDEFODAJ-UHFFFAOYSA-N

Cite this record

CBID:111967 http://www.chembase.cn/molecule-111967.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1072-52-2
EC Number
214-009-4
MDL Number
MFCD00005119
PubChem SID
162098153
24846747
PubChem CID
14074

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14074 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.593098  H Acceptors
H Donor LogD (pH = 5.5) -1.4803605 
LogD (pH = 7.4) -0.7002747  Log P -0.67145747 
Molar Refractivity 24.3114 cm3 Polarizability 9.517664 Å3
Polar Surface Area 23.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
167.9 °C(lit.) expand Show data source
Flash Point
152.6 °F expand Show data source
67 °C expand Show data source
Auto Ignition Point
635 °F expand Show data source
Density
1.088 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.456(lit.) expand Show data source
Vapor Density
3 (vs air) expand Show data source
RTECS
CM7000000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2922 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
24/25-34 expand Show data source
R:25-27-34 expand Show data source
Safety Statements
23-36/37/39-45 expand Show data source
S:26-28-29-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2922 8/PG 2 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Contains
1-3% dissolved sodium hydroxide as inhibitor expand Show data source
Empirical Formula (Hill Notation)
C4H9NO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05221999 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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