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1-[2-(diphenylmethoxy)ethyl]pyrrolidine structure
1-[2-(diphenylmethoxy)ethyl]pyrrolidine structure

1-[2-(diphenylmethoxy)ethyl]pyrrolidine

Iupac Name:benzyl benzoate
CAS No.:120-51-4
Molecular Weight:212.24388
1. Names and Identifiers
1.1 Name
1-[2-(diphenylmethoxy)ethyl]pyrrolidine
1.2 Synonyms

1-(2-(Diphenylmethoxy)ethyl)pyrrolidine 1-(2-benzhydryloxyethyl)pyrrolidine 1-[2-(Diphenylmethoxy)ethyl]pyrrolidine 5-20-01-00205 (Beilstein Handbook Reference) 67640-07-7 AC1MHHT2 BRN 0244812 DTXSID20217956 Pyrrolidine, 1-(2-(diphenylmethoxy)ethyl)- Substanz NR. 1645 Substanz NR. 1645 [German] ZINC33856899

1.3 CAS No.
120-51-4
1.4 CID
2345
1.5 Molecular Formula
C16H12CLNO (isomer)
1.6 Inchi
InChI=1/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
1.7 InChkey
SESFRYSPDFLNCH-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
1.9 Isomers Smiles
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2
2. 3D Conformer
3. Properties
3.1 Melting Point
18-20℃
3.2 Vapour
0.00025mmHg at 25°C
3.3 Refractive Index
1.567-1.57
3.4 Flash Point
265.3°C
4. Safety and Handling
4.1 Risk Statements
R22
4.2 Safety Statements
S25
4.3 HazardClass
9
4.3 PackingGroup
Z01
4.4 Transport
220kgs
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H411 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.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:212.24388g/mol
  • Molecular Formula:C16H12CLNO
  • XLogP3-AA:4
  • Exact Mass:212.08373
  • Monoisotopic Mass:212.08373
  • Complexity:213
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:16
  • 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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