1-dibenzothiophen-3-ylethanone structure

3D Mol Similar

1-dibenzothiophen-3-ylethanone

Iupac Name：1-(4-aminophenyl)ethanone

CAS No.：99-92-3

Molecular Weight：135.166

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1. Names and Identifiers

1.1 Name: 1-dibenzothiophen-3-ylethanone
1.2 Synonyms: 1-(3-Dibenzothienyl)ethanone 1-(Dibenzo[b,d]thiophen-3-yl)ethan-1-one 3-Acetyldibenzothiophene 3-DIBENZOTHIENYL METHYL KETONE 5-17-10-00470 (Beilstein Handbook Reference) 89RZ08G6FG BRN 0150949 Dibenzothien-2-yl methyl ketone DTXSID90968004 Ethanone, 1-(2-dibenzothienyl)- (9CI) Ethanone, 1-(3-dibenzothienyl)- J3.543.039C KETONE, 2-DIBENZOTHIENYL METHYL Ketone, 3-dibenzothienyl methyl NSC 220077 NSC407 UNII-89RZ08G6FG ZINC1555502

1.3 CAS No.: 99-92-3

1.4 CID: 7468

1.5 Molecular Formula: C₁₁H₁₀O₃ (isomer)

1.6 Inchi: InChI=1S/C8H9NO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,9H2,1H3

1.7 InChkey: GPRYKVSEZCQIHD-UHFFFAOYSA-N

1.8 Canonical Smiles: CC(=O)C1=CC=C(C=C1)N

1.9 Isomers Smiles: CC(=O)C1=CC=C(C=C1)N

2. Properties

3.1 Melting point: 96-102℃

3.1 Refractive index: 1.571

3.1 Precise Quality: 135.06800

3.1 PSA: 43.09000

3.1 logP: 2.05260

3. Safety and Handling

4.1 Symbol: GHS07

4.1 Signal Word: Warning

4.1 Risk Statements: R22

4.1 Safety Statements: 26-36

4.1 Hazard Declaration: H302

4.1 RIDADR: 25kgs

4.1 Caution Statement: P301 + P312 + P330

4.1 WGK Germany: 3

4.1 RTECS: AM5500000

4.1 Safety: Poison by intravenous route. A flammable liquid. When heated to decomposition it emits toxic vapors of SOx.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H332 Harmful if inhaled
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.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：135.166g/mol
Molecular Formula：C_₁₁H_₁₀O_₃
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：135.068413911
Monoisotopic Mass：135.068413911
Complexity：125
Rotatable Bond Count：1
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：43.1
Heavy Atom Count：10
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

6. Question & Answer

4-Aminoacetophenone: Uses in synthesizing organic compounds Mar 22 2021
4-aminoacetophenone is a yellow or brown solid that is soluble in the organic solvent ethyl acetate and also soluble in 1M HCl, but not in 1M NaOH. 4-Aminoacetophenone can be analyzed by the reverse phase (RP) HPLC method with simple conditions. The mobile phase contains an acetonitrile (MeCN), wat...

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