Home > Compound List > Compound details
1120-64-5 molecular structure
click picture or here to close

2-methyl-4,5-dihydro-1,3-oxazole

ChemBase ID: 89630
Molecular Formular: C4H7NO
Molecular Mass: 85.10448
Monoisotopic Mass: 85.05276385
SMILES and InChIs

SMILES:
N1=C(OCC1)C
Canonical SMILES:
CC1=NCCO1
InChI:
InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3
InChIKey:
GUXJXWKCUUWCLX-UHFFFAOYSA-N

Cite this record

CBID:89630 http://www.chembase.cn/molecule-89630.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-4,5-dihydro-1,3-oxazole
IUPAC Traditional name
2-methyl-2-oxazoline
Synonyms
2-Methyl-2-oxazoline
2-Methyl-2-oxazoline
4,5-Dihydro-2-methyl-1,3-oxazole
2-甲基-2-噁唑啉
2-甲基-2-唑啉
CAS Number
1120-64-5
EC Number
214-316-3
MDL Number
MFCD00005298
Beilstein Number
104227
PubChem SID
24848325
162076495
PubChem CID
70713

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.070912525  LogD (pH = 7.4) -0.0460323 
Log P -0.04570569  Molar Refractivity 22.6665 cm3
Polarizability 8.800313 Å3 Polar Surface Area 21.59 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
109.5-110.5 °C(lit.) expand Show data source
109.5-110.5°C expand Show data source
109-111°C expand Show data source
Flash Point
20 °C expand Show data source
20°C expand Show data source
20°C(68°F) expand Show data source
68 °F expand Show data source
Density
1.005 expand Show data source
1.005 g/mL at 25 °C(lit.) expand Show data source
1.01 expand Show data source
Refractive Index
1.434 expand Show data source
1.4340 expand Show data source
n20/D 1.434 expand Show data source
n20/D 1.434(lit.) expand Show data source
Storage Warning
Highly Flammable expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
1993 expand Show data source
UN1993 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
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11 expand Show data source
Safety Statements
23-24/25 expand Show data source
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225 expand Show data source
GHS Precautionary statements
P210 expand Show data source
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 2 expand Show data source
Purity
≥98.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C4H7NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 137448 external link
Packaging
5, 100 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle