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Home> Encyclopedia > Hot Product Listed 5   > 5-Isoxazolecarboxylicacid, 3-methyl-, (5-fluoro-3-pyridinyl)methyl ester
628-71-7 structure

5-Isoxazolecarboxylicacid, 3-methyl-, (5-fluoro-3-pyridinyl)methyl ester

Iupac Name:hept-1-yne
CAS No.:628-71-7
Molecular Weight:96.17020
Molecular Formula:C48H66N2O5 (isomer)
Names and Identifiers
Synonyms

(5-fluoro-3-pyridinyl)methyl 3-methyl-5-isoxazolecarboxylate (5-fluoropyridin-3-yl)methyl 3-methyl-1,2-oxazole-5-carboxylate 3-Pyridinemethanol,5-fluoro-, 3-methyl-5-isoxazolecarboxylate (ester) (8CI) 5-isoxazolecarboxylic acid 3-methyl-,(5-fluoro-pyridin-3-yl)methyl ester 5-Isoxazolecarboxylicacid, 3-methyl-, (5-fluoro-3-pyridyl)methyl ester (8CI) AC1L4RMG AKOS030567102 brn 0533031 DTXSID90178227 HE147784

Inchi
InChI=1S/C7H12/c1-3-5-7-6-4-2/h1H,4-7H2,2H3
InChkey
YVXHZKKCZYLQOP-UHFFFAOYSA-N
Canonical Smiles
CCCCCC#C
Properties
Density
1.45
Melting Point
-81 °C
Boiling Point
477.9°Cat760mmHg
Vapour
93.1 mm Hg ( 37.7 °C)
Refractive Index
n20/D 1.408(lit.)
Flash Point
172.7°C
HS Code
29012980
Safety and Handling
Risk Statements
R11; R36/37/38; R65
Safety Statements
S16-S26-S36-S62-S9-S33
HazardClass
3
PackingGroup
II
Transport
UN 3295 3/PG 2
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Aspiration hazard, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H225 Highly flammable liquid and vapour

H304 May be fatal if swallowed and enters airways

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P331 Do NOT induce vomiting.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:96.17020g/mol
  • Molecular Formula:C48H66N2O5
  • Compound Is Canonicalized:True
  • Exact Mass:96.094
  • Monoisotopic Mass:96.094
  • Complexity:63.4
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:0A^2
  • Heavy Atom Count:7
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAABA GAAAAAgAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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