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Propanoic acid, 2-methyl-, 2-(2-oxopropyl)phenyl ester structure
Propanoic acid, 2-methyl-, 2-(2-oxopropyl)phenyl ester structure

Propanoic acid, 2-methyl-, 2-(2-oxopropyl)phenyl ester

Iupac Name:1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole
CAS No.:35554-44-0
Molecular Weight:297.18
1. Names and Identifiers
1.1 Name
Propanoic acid, 2-methyl-, 2-(2-oxopropyl)phenyl ester
1.2 CAS No.
35554-44-0
1.3 CID
37175
1.4 Molecular Formula
C13H8N2O3 (isomer)
1.5 Inchi
InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2
1.6 InChkey
PZBPKYOVPCNPJY-UHFFFAOYSA-N
1.7 Canonical Smiles
C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl
1.8 Isomers Smiles
C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl
2. Properties
2.1 Melting Point
52.7°C
2.2 Vapour
1.19e-06 mmHg
2.3 Refractive Index
1.5680 (estimate)
3. Safety and Handling
3.1 Risk Statements
20/22-41-50/53
3.2 Safety Statements
26-39-60-61
3.3 HazardClass
6.1(b)
3.4 PackingGroup
III
3.5 Transport
2588
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Serious eye damage, Category 1

Acute toxicity - Inhalation, Category 4

Carcinogenicity, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H318 Causes serious eye damage

H332 Harmful if inhaled

H351 Suspected of causing cancer

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P273 Avoid release to the environment.

Response

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

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

P391 Collect spillage.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:297.18g/mol
  • Molecular Formula:C13H8N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.8
  • Exact Mass:296.048
  • Monoisotopic Mass:296.048
  • Complexity:291
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:27A^2
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzIAAGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgIAAAAADBbhmiY9kJcMFACg AjBnZAACgC0xF6AJyAAYOoiKbiKBuxmXMAAswAOYqCeQwKAOBAAAAACBAAAIAAAAAQIAAAAAAAAA AA==
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