CAS No.80789-75-9,1-(P-TOLYL)-1-CYCLOPENTANECARBOXYLIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	80789-75-9
Name:	1-(P-TOLYL)-1-CYCLOPENTANECARBOXYLIC ACID
Article Data:	3

Formula:	C₁₃H₁₆O₂
Molecular Weight:	204.269
Synonyms:	1-(4-Methylphenyl)cyclopentanecarboxylicacid;1-(p-Methylphenyl)cyclopentanecarboxylic acid;1-(p-Tolyl)-1-cyclopentanecarboxylicacid;1-p-Tolylcyclopentanecarboxylic acid;NSC 154615;
EINECS:	279-556-3
Density:	1.135 g/cm³
Melting Point:	181-184 °C
Boiling Point:	355.7 °C at 760 mmHg
Flash Point:	165.6 °C
Appearance:	beige-greyish powder and granules
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	24/25
PSA:	37.30000
LogP:	2.89140

Total:15 Page 1 of 1 1

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Specification

The Cyclopentanecarboxylicacid, 1-(4-methylphenyl)-, with the CAS registry number 80789-75-9, is also known as 1-(4-Methylphenyl)cyclopentanecarboxylicacid and 1-(p-Methylphenyl)cyclopentanecarboxylic acid. Its EINECS registry number is 279-556-3. This chemical's molecular formula is C₁₃H₁₆O₂ and molecular weight is 204.2649. What's more, its IUPAC name is 1-(4-Methylphenyl)cyclopentane-1-carboxylic acid. When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should avoid contact with skin and eyes.

Physical properties about Cyclopentanecarboxylicacid, 1-(4-methylphenyl)- are: (1) ACD/LogP: 3.14; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.08; (4) ACD/LogD (pH 7.4): 0.28; (5) ACD/BCF (pH 5.5): 12.57; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 106.86; (8) ACD/KOC (pH 7.4): 1.69; (9) #H bond acceptors: 2; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 26.3 Å²; (13) Index of Refraction: 1.562; (14) Molar Refractivity: 58.34 cm³; (15)Molar Volume: 179.8 cm³; (16) Polarizability: 23.12×10^-24 cm³; (17) Surface Tension: 47.1 dyne/cm; (18) Density: 1.135 g/cm³; (19) Flash Point: 165.6 °C; (20) Enthalpy of Vaporization: 63.4 kJ/mol; (21) Boiling Point: 355.7 °C at 760 mmHg; (22) Vapour Pressure: 1.12E-05 mmHg at 25 °C.

Preparation of Cyclopentanecarboxylicacid, 1-(4-methylphenyl)-: this chemical is prepared by 1-(4-Methylphenyl)cyclopentane-1-carbonitrile. This reaction needs reagent KOH and solvent aq. ethanol by heating for 4 days. The yield is 57 %. And the reaction equation is as followed:

Cyclopentanecarboxylicacid, 1-(4-methylphenyl)- is prepared by 1-(4-Methylphenyl)cyclopentane-1-carbonitrile

Use of Cyclopentanecarboxylicacid, 1-(4-methylphenyl)-: it is used to produce other chemicals. For example, it is used to produce (1-p-Tolyl-cyclopentyl)-methanol. The reaction occurs with reagent 1 M BH₃*THF and solvent tetrahydrofuran. The reaction time is 2 hours. The yield is 71 %. And the reaction equation is as followed:

Cyclopentanecarboxylicacid, 1-(4-methylphenyl)- is used to produce (1-p-Tolyl-cyclopentyl)-methanol

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C2(c1ccc(cc1)C)CCCC2
(2) InChI: InChI=1/C13H16O2/c1-10-4-6-11(7-5-10)13(12(14)15)8-2-3-9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15)
(3) InChIKey: YKDWTRWSHHGVII-UHFFFAOYAX