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T6880690 structure
T6880690 structure

T6880690

Iupac Name:methyl 2-hydroxybenzoate
CAS No.:119-36-8
Molecular Weight:152.14732
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

5. Computational chemical data
  • Molecular Weight:152.14732g/mol
  • Molecular Formula:C14H12N4O3
  • 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
  • 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...
  • 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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