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Home> Hot Product Listed M   > MOLPORT-007-545-844
23786-14-3 structure

MOLPORT-007-545-844

Iupac Name:methyl 2-(4-methoxyphenyl)acetate
CAS No.:23786-14-3
Molecular Weight:180.20048
Molecular Formula:C25H22N2O4S2 (isomer)
Names and Identifiers
Synonyms

MCULE-2121504440 n-[2-(cyclohex-1-en-1-yl)ethyl]-3-(1h-1,2,3,4-tetrazol-1-yl)thiophene-2-carboxamide T6540665 Z406466184 ZINC40523330

Inchi
InChI=1/C10H12O3/c1-12-9-5-3-8(4-6-9)7-10(11)13-2/h3-6H,7H2,1-2H3
InChkey
ZQYLDVNTWDEAJI-UHFFFAOYSA-N
Canonical Smiles
COC1=CC=C(C=C1)CC(=O)OC
Properties
Vapour
0.000151mmHg at 25°C
Refractive Index
n20/D 1.516(lit.)
HS Code
2918990090
Safety and Handling
Risk Statements
R10
Safety Statements
S16
HazardClass
3.2
PackingGroup
III
Transport
UN 3272 3/PG 3
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H226 Flammable liquid and vapour

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.

Storage

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

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:180.20048g/mol
  • Molecular Formula:C25H22N2O4S2
  • XLogP3-AA:1.7
  • Exact Mass:180.078644
  • Monoisotopic Mass:180.078644
  • Complexity:160
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:35.5
  • Heavy Atom Count:13
  • 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
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