Home > Compound List > Compound details
108-99-6 molecular structure
click picture or here to close

3-methylpyridine

ChemBase ID: 1763
Molecular Formular: C6H7N
Molecular Mass: 93.12648
Monoisotopic Mass: 93.05784923
SMILES and InChIs

SMILES:
Cc1cccnc1
Canonical SMILES:
Cc1cccnc1
InChI:
InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3
InChIKey:
ITQTTZVARXURQS-UHFFFAOYSA-N

Cite this record

CBID:1763 http://www.chembase.cn/molecule-1763.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylpyridine
IUPAC Traditional name
3-methylpyridine
Synonyms
3-Methylpyridine
3-Methylpyridine
3-Picoline
NSC 18251
m-Methylpyridine
m-Picoline
β-Methylpyridine
β-Picoline
3-Picoline
3-甲基吡啶
3-皮考林
3-甲基吡啶
CAS Number
108-99-6
EC Number
203-636-9
MDL Number
MFCD00006402
Beilstein Number
1366
Merck Index
147401
PubChem SID
24898513
24887350
46507201
160965219
24854159
PubChem CID
7970

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 0.95581096  LogD (pH = 7.4) 1.2624754 
Log P 1.2689948  Molar Refractivity 28.9423 cm3
Polarizability 11.208994 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 1.11  LOG S 0.33 
Solubility (Water) 1.97e+02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
1000 mg/mL at 25 oC [KIRK-OTHMER ENCYCL CHEM TECH, 20:644 (1996)] expand Show data source
Melting Point
-18°C expand Show data source
-19 °C(lit.) expand Show data source
Boiling Point
143°C expand Show data source
143-144°C expand Show data source
144 °C(lit.) expand Show data source
Flash Point
36°C(96°F) expand Show data source
37 °C expand Show data source
98.6 °F expand Show data source
Auto Ignition Point
~1000 °F expand Show data source
Density
0.955 expand Show data source
0.957 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5055 expand Show data source
n20/D 1.504(lit.) expand Show data source
n20/D 1.506 expand Show data source
Vapor Pressure
4.4 mmHg ( 20 °C) expand Show data source
Vapor Density
3.2 (vs air) expand Show data source
Hydrophobicity(logP)
1.20 [HANSCH,C ET AL. (1995)] expand Show data source
RTECS
TJ5000000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2313 expand Show data source
UN2313 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
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-20/21/22-34 expand Show data source
R:10-22-36/37 expand Show data source
Safety Statements
16-26-36/37/39-45 expand Show data source
9-20-23-26-36/37/39-45 expand Show data source
S:9-16-26-29-36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H302 + H332-H311-H314 expand Show data source
H301-H311-H332-H314-H318-H226 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A expand Show data source
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 2313 3/PG 3 expand Show data source
Purity
≥98.0% (T) expand Show data source
≥99.5% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Quality Level
PREMIUM expand Show data source
Empirical Formula (Hill Notation)
C6H7N expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05216742 external link
MP Biomedicals Rare Chemical collection
DrugBank - DB01996 external link
Drug information: experimental
Sigma Aldrich - 236276 external link
Packaging
50 mL in glass bottle
Sigma Aldrich - P42053 external link
Packaging
1 L in glass bottle
25, 500 mL in glass bottle
Toronto Research Chemicals - P437200 external link
A useful precursor to agrochemicals and antidotes for organophosphate poisoning.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Qiao, L., et al.: Bioorg. Med. Chem. Lett., 19, 6122 (2009)
  • • Giri, A., et al.: Food Chem., 120, 621 (2009)
  • • Farrer, N., et al.: Chem. Res. Toxicol., 23, 413 (2009)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle