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1-dibenzothiophen-3-ylethanone structure
1-dibenzothiophen-3-ylethanone structure

1-dibenzothiophen-3-ylethanone

Iupac Name:1-(4-aminophenyl)ethanone
CAS No.:99-92-3
Molecular Weight:135.166
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

5. Computational chemical data
  • Molecular Weight:135.166g/mol
  • Molecular Formula:C11H10O3
  • 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 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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