Home > Compound List > Compound details
350-03-8 molecular structure
click picture or here to close

1-(pyridin-3-yl)ethan-1-one

ChemBase ID: 69838
Molecular Formular: C7H7NO
Molecular Mass: 121.13658
Monoisotopic Mass: 121.05276385
SMILES and InChIs

SMILES:
c1c(cccn1)C(=O)C
Canonical SMILES:
CC(=O)c1cccnc1
InChI:
InChI=1S/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H3
InChIKey:
WEGYGNROSJDEIW-UHFFFAOYSA-N

Cite this record

CBID:69838 http://www.chembase.cn/molecule-69838.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(pyridin-3-yl)ethan-1-one
IUPAC Traditional name
3-acetylpyridine
Synonyms
3-Acetylpyridine
3-Acetylpyridine
3-Acetylpyridine 97%
1-(3-Pyridinyl)ethanone
3-Pyridinyl Methyl Ketone
NSC 761
β-Acetylpyridine
Methyl 3-pyridyl ketone
甲基-3-吡啶基酮
3-乙酰基吡啶
CAS Number
350-03-8
EC Number
206-496-7
MDL Number
MFCD00006396
Beilstein Number
107751
Merck Index
146116
PubChem SID
162035563
24901696
24845168
24845761
24890625
PubChem CID
9589
FEMA ID
3424
Council of Europe Number
2316
Flavis Number
14.039

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.553819  H Acceptors
H Donor LogD (pH = 5.5) 0.30513462 
LogD (pH = 7.4) 0.31311795  Log P 0.31322092 
Molar Refractivity 34.3039 cm3 Polarizability 13.1630335 Å3
Polar Surface Area 29.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chlorofrom expand Show data source
Apperance
Pale Yellow Oil expand Show data source
Melting Point
11-13 °C(lit.) expand Show data source
12-13°C expand Show data source
Boiling Point
218-220°C expand Show data source
220 °C(lit.) expand Show data source
97-99°C expand Show data source
Flash Point
104 °C expand Show data source
104°C(219°F) expand Show data source
219.2 °F expand Show data source
Density
1.10 g/ml expand Show data source
1.102 g/mL at 25 °C(lit.) expand Show data source
1.106 expand Show data source
Refractive Index
1.5350 expand Show data source
n20/D 1.534 expand Show data source
n20/D 1.534(lit.) expand Show data source
n20/D 1.535 expand Show data source
Organoleptic
nutty; sweet expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
OB5425000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2810 expand Show data source
UN2810 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
Risk Statements
25 expand Show data source
25-36/38 expand Show data source
R:25 expand Show data source
Safety Statements
26-36/37-45 expand Show data source
45 expand Show data source
S:28-29-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
H301-H315-H319 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338-P309-P310 expand Show data source
P301 + P310 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 2810 6.1/PG 3 expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Purity
≥99% expand Show data source
≥96.0% (GC) expand Show data source
≥98% expand Show data source
≥99.0% (GC) expand Show data source
95+% expand Show data source
98% expand Show data source
Grade
analytical standard expand Show data source
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Impurities
≤0.5% Water (Karl Fischer) expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C7H7NO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05210418 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02100031 external link
Purity: 99+%
Niacin antagonist
1 ml = approx. 1.10 g
Sigma Aldrich - A21207 external link
Packaging
10, 100, 500 g in glass bottle
Sigma Aldrich - W342408 external link
Packaging
1 kg in poly bottle
5kg, 10kg packaged in closed-head poly drums; sample, 1kg packaged in glass bottles
1 sample in glass bottle
100 g in poly bottle
5, 10, 25 kg in poly drum
Sigma Aldrich - 04642 external link
Caution
may discolor to deep yellow on storage

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