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Methyl 4-(2-carboxyethyl)-3-nitrophenylacetate structure
Methyl 4-(2-carboxyethyl)-3-nitrophenylacetate structure

Methyl 4-(2-carboxyethyl)-3-nitrophenylacetate

Iupac Name:(E)-octadec-9-enoic acid
CAS No.:112-79-8
Molecular Weight:282.46100
1. Names and Identifiers
1.1 Name
Methyl 4-(2-carboxyethyl)-3-nitrophenylacetate
1.2 CAS No.
112-79-8
1.3 CID
637517
1.4 Molecular Formula
C9H6F5NO3 (isomer)
1.5 Inchi
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+
1.6 InChkey
ZQPPMHVWECSIRJ-MDZDMXLPSA-N
1.7 Canonical Smiles
CCCCCCCCC=CCCCCCCCC(=O)O
1.8 Isomers Smiles
CCCCCCCC/C=C/CCCCCCCC(=O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
42-44 °C(lit.)
3.2 Vapour
3.7E-06mmHg at 25°C
3.3 Refractive Index
1.466
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S26; S36/37/39
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:282.46100g/mol
  • Molecular Formula:C9H6F5NO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:6.5
  • Exact Mass:282.256
  • Monoisotopic Mass:282.256
  • Complexity:234
  • Rotatable Bond Count:15
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCI ACDSCAAAAAAgAAAICAEAAAgAABIAAQAAQAAEgAAIAAOIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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