Home > Compound List > Compound details
121643-44-5 molecular structure
click picture or here to close

2-methoxy-3-(trifluoromethyl)pyridine

ChemBase ID: 6686
Molecular Formular: C7H6F3NO
Molecular Mass: 177.1238496
Monoisotopic Mass: 177.04014848
SMILES and InChIs

SMILES:
c1cnc(c(c1)C(F)(F)F)OC
Canonical SMILES:
COc1ncccc1C(F)(F)F
InChI:
InChI=1S/C7H6F3NO/c1-12-6-5(7(8,9)10)3-2-4-11-6/h2-4H,1H3
InChIKey:
SSAZZVQVJJXPMB-UHFFFAOYSA-N

Cite this record

CBID:6686 http://www.chembase.cn/molecule-6686.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-3-(trifluoromethyl)pyridine
IUPAC Traditional name
2-methoxy-3-(trifluoromethyl)pyridine
Synonyms
2-Methoxy-3-(trifluoromethyl)pyridine
3-(trifluoromethyl)-2-methoxypyridine
2-Methoxy-3-(trifluoromethyl)pyridine 98%
2-Methoxy-3-(trifluoromethyl)pyridine
2-甲氧基-3-(三氟甲基)吡啶
CAS Number
121643-44-5
MDL Number
MFCD00153202
PubChem SID
24884347
160969993
PubChem CID
2775309

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0700629  LogD (pH = 7.4) 2.0702064 
Log P 2.070208  Molar Refractivity 36.6515 cm3
Polarizability 13.279065 Å3 Polar Surface Area 22.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
43-45°C/15mm expand Show data source
44°C/15mm expand Show data source
Flash Point
116.6 °F expand Show data source
47 °C expand Show data source
Density
1.297 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.441 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1992 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
3 expand Show data source
Risk Statements
10-25-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
16-26-45 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H300-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P264-P301 + P310-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-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 1992 3/PG 3 expand Show data source
Purity
95+% expand Show data source
96% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H6F3NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 658359 external link
Packaging
1, 5 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