Name: PENTAMETHYLBENZOIC ACID
SKU: 2243-32-5

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Basic Information

Molecular Structure:
CAS No.:	2243-32-5
Name:	PENTAMETHYLBENZOIC ACID
Article Data:	16

Formula:	C₁₂H₁₆O₂
Molecular Weight:	192.258
Synonyms:	Benzoicacid, pentamethyl- (6CI,8CI,9CI);NSC 245093;Pentamethylbenzoic acid;Permethylbenzoic acid;
EINECS:	218-809-4
Density:	1.048 g/cm³
Melting Point:	210.5°C
Boiling Point:	341.2 °C at 760 mmHg
Flash Point:	159.7 °C
PSA:	37.30000
LogP:	2.92680

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Specification

The Pentamethylbenzoic acid, with the CAS registry number 2243-32-5, is also known as Benzoic acid, pentamethyl- and Benzoic acid, 2,3,4,5,6-pentamethyl-. Its EINECS registry number is 218-809-4. This chemical's molecular formula is C₁₂H₁₆O₂ and molecular weight is 192.25. What's more, its IUPAC name is 2,3,4,5,6-Pentamethylbenzoic acid and systematic name is called Pentamethylbenzoic acid.

Physical properties about Pentamethylbenzoic acid are: (1) ACD/LogP: 4.20; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.69; (4) ACD/LogD (pH 7.4): 1.24; (5) ACD/BCF (pH 5.5): 28.5; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 143.11; (8) ACD/KOC (pH 7.4): 5.05; (9) #H bond acceptors: 2; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 1; (12) Polar Surface Area: 26.3 Å²; (13) Index of Refraction: 1.537; (14) Molar Refractivity: 57.3 cm³; (15) Molar Volume: 183.3 cm³; (16) Surface Tension: 38.8 dyne/cm; (17) Density: 1.048 g/cm³; (18) Flash Point: 159.7 °C; (19) Enthalpy of Vaporization: 61.72 kJ/mol; (20) Boiling Point: 341.2 °C at 760 mmHg; (21) Vapour Pressure: 3.15E-05 mmHg at 25 °C.

Uses of Pentamethylbenzoic acid: it is used to produce other chemicals. For example, it is used to produce 2,3,4,5-Tetramethyl-6-nitrooxymethyl-benzoic acid.

The reaction occurs with reagent HNO₃ and solvent CH₂Cl₂. The yield is 63 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1c(c(c(c(c1C)C)C)C)C
(2) InChI: InChI=1/C12H16O2/c1-6-7(2)9(4)11(12(13)14)10(5)8(6)3/h1-5H3,(H,13,14)
(3) InChIKey: MNLKGWIYXCKWBU-UHFFFAOYAV