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BAS 10784676 structure

BAS 10784676 structure

BAS 10784676

Iupac Name：1-(3-hydroxyphenyl)ethanone

CAS No.：121-71-1

Molecular Weight：136.14792

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1. Names and Identifiers

1.1 Name: BAS 10784676
1.2 Synonyms: AC1MKNM4 AKOS000476038 BG01330822 MCULE-8398230182 MOLPORT-002-018-469 n-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-2,2-dimethylpropanamide n-[5-chloro-2-(4-propionyl-piperazin-1-yl)-phenyl]-2,2-dimethyl-propionamide STK863370 STOCK6S-10406 ZINC4385378

1.3 CAS No.: 121-71-1

1.4 CID: 8487

1.5 Molecular Formula: C₆H₆O₃ (isomer)

1.6 Inchi: InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3

1.7 InChkey: LUJMEECXHPYQOF-UHFFFAOYSA-N

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

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

2. 3D Conformer

3. Properties

3.1 Melting Point: 94-97℃

3.2 Refractive Index: 1,534

4. Safety and Handling

4.1 Risk Statements: R36/37/38

4.2 Safety Statements: S26;S37/39

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data

Molecular Weight：136.14792g/mol
Molecular Formula：C_₆H_₆O_₃
XLogP3-AA：1.4
Exact Mass：136.05243
Monoisotopic Mass：136.05243
Complexity：131
Rotatable Bond Count：1
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：37.3
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

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8. Question & Answer

Synthesis methods of 3'-hydroxyacetophenone Mar 09 2020
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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

3. Properties

3.1 Melting Point

3.2 Refractive Index

4. Safety and Handling

4.1 Risk Statements

4.2 Safety Statements

7.Synthesis Route

8.Computational chemical data

9.Similar Structures Products

10.Related Questions

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