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Benzeneacetic acid, 4-amino-, ethyl ester, hydrochloride(1:1) structure
Benzeneacetic acid, 4-amino-, ethyl ester, hydrochloride(1:1) structure

Benzeneacetic acid, 4-amino-, ethyl ester, hydrochloride(1:1)

Iupac Name:diphenylmethanone
CAS No.:119-61-9
Molecular Weight:182.2179
1. Names and Identifiers
1.1 Name
Benzeneacetic acid, 4-amino-, ethyl ester, hydrochloride(1:1)
1.2 Synonyms

ethyl 2-(4-aMinophenyl)acetate hydrochloride

1.3 CAS No.
119-61-9
1.4 CID
3102
1.5 EINECS(EC#)
299-206-3
1.6 Molecular Formula
C20H15N (isomer)
1.7 Inchi
InChI=1/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
1.8 InChkey
RWCCWEUUXYIKHB-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC=C(C=C1)C(=O)C2=CC=CC=C2
1.10 Isomers Smiles
C1=CC=C(C=C1)C(=O)C2=CC=CC=C2
2. 3D Conformer
3. Properties
3.1 Density
1.39
3.2 Melting Point
47-49℃
3.3 Boiling Point
383.8°Cat760mmHg
3.4 Vapour
0.000823mmHg at 25°C
3.5 Refractive Index
1.5893
3.6 Flash Point
167.4°C
4. Safety and Handling
4.1 Risk Statements
R36/37/38;R50/53
4.2 Safety Statements
S26;S29;S37/39;S61
4.3 HazardClass
9
4.3 Hazard Note
H351; H410
4.4 PackingGroup
III
4.5 Transport
UN 3077 9/PG 3
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 repeated exposure, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H373 May cause damage to organs through prolonged or repeated exposure

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P273 Avoid release to the environment.

Response

P314 Get medical advice/attention if you feel unwell.

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:182.2179g/mol
  • Molecular Formula:C20H15N
  • XLogP3-AA:3.4
  • Exact Mass:182.073165
  • Monoisotopic Mass:182.073165
  • Complexity:165
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1
  • Heavy Atom Count:14
  • 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
8. Question & Answer
  • The ketone carbonyl group is less reactive to nucleophilic attack than aldehyde since the alkyl group in ketone is electron-donating towards the carbon. Is this the same case for benzophenone, where there is a phenyl group? Phenyl groups are usually electron-withdrawing, but in the case of benzophe...
  • I am working with two solids and I know that they are benzophenone (s)(ketone) and salicylic acid (s) (carboxylic acid). I am curious to know what is/are the best method of extraction and purification? In other words, would extraction be the only method that these two can be separated because one i...
  • I would like to know the method of syntheses of making 1,1-diphenyl-1-butene ( C X 16 H X 16 ) " style="position: relative;" tabindex="0" id="MathJax-Element-2-Frame" class="MathJax" ( C X 16 H X 16 ) ( C X 16 H X 16 ) from benzophenone ( ( C X 6 H X 5 ) X 2 C O , " style="position: relative;" tabi...
  • I was recently preparing the benzophenone ketyl radical by reacting it with sodium in toluene. Although this compound is really well known and it seems somewhat obvious and accepted in literature that the radical causes a color I am still unable to find anything on the actual transition. There are ...
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