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2-naphthyl [(1-bromo-2-naphthyl)oxy]acetate structure
2-naphthyl [(1-bromo-2-naphthyl)oxy]acetate structure

2-naphthyl [(1-bromo-2-naphthyl)oxy]acetate

Iupac Name:ethyl (E)-3-phenylprop-2-enoate
CAS No.: 103-36-6
Molecular Weight:176.215
Modify Date.: 2022-04-21 01:18
1. Names and Identifiers
1.1 Name
2-naphthyl [(1-bromo-2-naphthyl)oxy]acetate
1.2 Synonyms

naphthalen-2-yl [(1-bromonaphthalen-2-yl)oxy]acetate

1.3 CAS No.
103-36-6
1.4 CID
637758
1.5 Molecular Formula
C18H16BrN3O2S (isomer)
1.6 Inchi
InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3/b9-8+
1.7 InChkey
KBEBGUQPQBELIU-CMDGGOBGSA-N
1.8 Canonical Smiles
CCOC(=O)C=CC1=CC=CC=C1
1.9 Isomers Smiles
CCOC(=O)/C=C/C1=CC=CC=C1
2. Properties
3.1 Density
1.2±0.1 g/cm3 (Predicted)
3.1 Melting point
6.5-7.5℃
3.1 Boiling point
513.2±60.0 °C at 760 mmHg (Predicted)
3.1 Refractive index
1.558-1.561
3.1 Vapour pressure
0.00729mmHg at 25°C
3.1 Precise Quality
176.08400
3.1 PSA
26.30000
3.1 logP
2.26290
3. Safety and Handling
4.1 Risk Statements
R20
4.1 Safety Statements
S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
1
4.1 RTECS
GD9010000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 176.215g/mol
  • Molecular Formula: C18H16BrN3O2S
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 176.083729621
  • Monoisotopic Mass: 176.083729621
  • Complexity: 179
  • Rotatable Bond Count: 4
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 26.3
  • Heavy Atom Count: 13
  • 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: AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADACgmAIyCIAABACIAiDSCAACAAAgAAAIiAAAAMgIJCKAMRCCMAAggAAIqYcAgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation