3D Mol Similar

MOLPORT-010-804-774

Iupac Name：methyl 4-hydroxybenzoate

CAS No.：99-76-3

Molecular Weight：152.14732

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1. Names and Identifiers

1.1 Name: MOLPORT-010-804-774
1.2 Synonyms: 2-((1-ethyl-6-(4-methoxybenzyl)-3-methyl-7-oxo-6,7-dihydro-1h-pyrazolo[4,3-d]pyrimidin-5-yl)thio)-n-methyl-n-(m-tolyl)acetamide 2-({1-ethyl-6-[(4-methoxyphenyl)methyl]-3-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl}sulfanyl)-n-methyl-n-(3-methylphenyl)acetamide 2-{[1-ethyl-6-(4-methoxybenzyl)-3-methyl-7-oxo-6,7-dihydro-1h-pyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl}-n~1~-methyl-n~1~-(3-methylphenyl)acetamide AKOS021642534 F3411-4263 MCULE-4852721265 ZINC64817241

1.3 CAS No.: 99-76-3

1.4 CID: 7456

1.5 Molecular Formula: C₁₈H₂₀N₂O₂S (isomer)

1.6 Inchi: InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3

1.7 InChkey: LXCFILQKKLGQFO-UHFFFAOYSA-N

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

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

2. Properties

3.1 Melting point: 125-128℃

3.1 Refractive index: 1.5204 (137 C)

3.1 Vapour pressure: 2.37X10-4 mm Hg at 25 °C (est)

3.1 Precise Quality: 152.04700

3.1 PSA: 46.53000

3.1 logP: 1.17880

3. Safety and Handling

4.1 Symbol: ;

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S24/25

4.1 Packing Group: Z01

4.1 Hazard Declaration: H412

4.1 RIDADR: UN 2769

4.1 Caution Statement: P273

4.1 WGK Germany: 1

4.1 RTECS: DH2450000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

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

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P273 Avoid release to the environment.
Response	none
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：152.14732g/mol
Molecular Formula：C_₁₈H_₂₀N_₂O_₂S
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：152.047344113
Monoisotopic Mass：152.047344113
Complexity：136
Rotatable Bond Count：2
Hydrogen Bond Donor Count：1
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：46.5
Heavy Atom Count：11
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

Correlational studies of Methylparaben Jan 16 2021
Methylparaben has been used as a preservative in the food, cosmetic, and pharmaceutical industries for over 50 years. The chemical formula for methyl paraben is C 8 H 8 O 3 . It is also found naturally in fruits like blueberries where it has antimicrobial activity. Uses Methylparaben is commonly us...

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