5-Methyl-2-(propan-2-yl)cyclohexyl 2-(2-chloroacetamido)benzoate structure

3D Mol Similar

5-Methyl-2-(propan-2-yl)cyclohexyl 2-(2-chloroacetamido)benzoate

Iupac Name：2-hydroxypropane-1,2,3-tricarboxylic acid

CAS No.：77-92-9

Molecular Weight：192.12352

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1. Names and Identifiers

1.1 Name: 5-Methyl-2-(propan-2-yl)cyclohexyl 2-(2-chloroacetamido)benzoate
1.2 Synonyms: Benzoic acid, 2-[(2-chloroacetyl)amino]-, 5-methyl-2-(1-methylethyl)cyclohexyl ester

1.3 CAS No.: 77-92-9

1.4 CID: 311

1.5 Molecular Formula: C₁₆H₂₅NO₂ (isomer)

1.6 Inchi: InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

1.7 InChkey: KRKNYBCHXYNGOX-UHFFFAOYSA-N

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

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

2. Properties

3.1 Melting point: 153-154.5℃

3.1 Boiling point: 494.7±45.0 °C(Predicted)

3.1 Refractive index: 1.493~1.509

3.1 Vapour pressure: 1.66e-08 mmHg

3.1 Precise Quality: 192.02700

3.1 PSA: 132.13000

3.1 logP: -1.24850

3.1 pKa: 12.27±0.70(Predicted)

3. Safety and Handling

4.1 Symbol: GHS07

4.1 Signal Word: Warning

4.1 Risk Statements: R36/37/38

4.1 Safety Statements: S26;S37/39

4.1 Hazard Declaration: H319

4.1 RIDADR: UN 1789 8/PG 3

4.1 Caution Statement: P280-P305 + P351 + P338-P337 + P313

4.1 WGK Germany: 1

4.1 RTECS: GE7350000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：192.12352g/mol
Molecular Formula：C_₁₆H_₂₅NO_₂
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：192.02700259
Monoisotopic Mass：192.02700259
Complexity：227
Rotatable Bond Count：5
Hydrogen Bond Donor Count：4
Hydrogen Bond Acceptor Count：7
Topological Polar Surface Area：132
Heavy Atom Count：13
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

Is the reaction bicarbonate with citric acid exothermic or endothermic? My teacher and my text book were saying it is exothermic, but I got results showing it is endothermic. Apr 22 2022
Empirical data trumps theory so the question becomes "WHAT are you actually measuring?". I could see that this reaction involving neutralization[exothermic], decomposition[endothermic] and gas evolution[endothermic] could give a lower heat change than a neutralization reaction between a strong acid...
How are citric acid cycle intermediate replenished if any are drawn off the biosynthesis? Mar 31 2022
There are several intermediates that can be easily restored - generally from amino acid catabolism. Many are the same ones that can be drawn off to other pathways, including amino acid anabolism. For example, aspartate can lose its amino group to become oxaloacetate, and glutamate can do the same t...
I sprinkled citric acid around my home to keep the bufo toads away from my dog but just saw my dog licking his paws. Will he be ok? Mar 22 2022
Researchers at NomNomNow compiled the list of dangerous foods for dogs using information from the American Society for the Prevention of Cruelty to Animals. Pet ownership statistics were obtained from the American Pet Products Association National Pet Owners Survey (2017-2018). While citric acid is...
Why do facial serums have citric acid as an ingredient? Mar 07 2022
Citric acid is used to balance the pH level of a product to be as close to skin’s pH level as possible around 5 pH.

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