3D Mol Similar

T6880690

Iupac Name：methyl 2-hydroxybenzoate

CAS No.：119-36-8

Molecular Weight：152.14732

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1. Names and Identifiers

1.1 Name: T6880690
1.2 Synonyms: CHEMBL3488052 MCULE-3486430809 MOLPORT-009-585-129 n-tert-butyl-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]propanamide Z982315772 ZINC58391542

1.3 CAS No.: 119-36-8

1.4 CID: 4133

1.5 Molecular Formula: C₁₄H₁₂N₄O₃ (isomer)

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

1.7 InChkey: OSWPMRLSEDHDFF-UHFFFAOYSA-N

1.8 Canonical Smiles: COC(=O)C1=CC=CC=C1O

1.9 Isomers Smiles: COC(=O)C1=CC=CC=C1O

2. Properties

3.1 Melting point: 19.4℃

3.1 Refractive index: 1.523

3.1 Vapour pressure: 0.0975 mm Hg at 68 °F ; 1 mm Hg at 129° F (NTP, 1992)

3.1 Precise Quality: 152.047348

3.1 PSA: 46.53000

3.1 logP: 1.17880

3. Safety and Handling

4.1 Symbol: GHS07

4.1 Signal Word: Warning

4.1 Risk Statements: R22;R36/38

4.1 Safety Statements: S24/25

4.1 Packing Group: III

4.1 Hazard Class: 6.1(b)

4.1 Hazard Declaration: H302

4.1 RIDADR: 3082

4.1 Caution Statement: P301 + P312 + P330

4.1 WGK Germany: 1

4.1 RTECS: VO4725000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth.
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_₁₄H_₁₂N_₄O_₃
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：152.047344113
Monoisotopic Mass：152.047344113
Complexity：144
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

Why do I see two peaks for methyl salicylate in my GC–MS spectrum? Jul 11 2021
I ran a neat sample of methyl salicylate (CAS: 119-36-8) on the GC–MS and used m / z   120 " style="position: relative;" tabindex="0" id="MathJax-Element-2-Frame" class="MathJax" m / z 120 m / z 120 as the quantifier and m / z   92 " style="position: relative;" tabindex="0" id="M...
Safety uses and Side Effects of Methyl salicylate Jan 22 2021
Methyl salicylate is an external analgesic available in over-the-counter (OTC) medicines that temporarily relieve minor body aches and muscle and joint pain associated with backache, arthritis, strains, sprains, and bruises. Methyl salicylate can be found in topical pain medicines (e.g., creams or ...

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