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MOLPORT-010-804-774 structure
MOLPORT-010-804-774 structure

MOLPORT-010-804-774

Iupac Name:methyl 4-hydroxybenzoate
CAS No.:99-76-3
Molecular Weight:152.14732
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

5. Computational chemical data
  • Molecular Weight:152.14732g/mol
  • Molecular Formula:C18H20N2O2S
  • 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
  • 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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