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CAS No.: | 1135-67-7 |
---|---|
Name: | 1-PHENYL-1-CYCLOHEXANECARBOXYLIC ACID |
Article Data: | 35 |
Molecular Structure: | |
Formula: | C13H16O2 |
Molecular Weight: | 204.269 |
Synonyms: | 1-Phenylcyclohexanecarboxylicacid;NSC 401913; |
EINECS: | 214-495-8 |
Density: | 1.126 g/cm3 |
Melting Point: | 119-124 °C |
Boiling Point: | 353.9 °C at 760 mmHg |
Flash Point: | 165 °C |
Solubility: | Soluble in water |
Appearance: | Beige to brown powder |
Safety: | 24/25 |
PSA: | 37.30000 |
LogP: | 2.97310 |
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The Cyclohexanecarboxylicacid, 1-phenyl-, with the CAS registry number 1135-67-7, is also known as 1-Phenylcyclohexanecarboxylicacid. Its EINECS registry number is 214-495-8. This chemical's molecular formula is C13H16O2 and molecular weight is 204.26. What's more, its IUPAC name is 1-Phenylcyclohexane-1-carboxylic acid. When you are dealing with this chemical, you should be very careful. You should avoid contact with skin and eyes.
Physical properties about Cyclohexanecarboxylicacid, 1-phenyl- are: (1) ACD/LogP: 3.24; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.16; (4) ACD/LogD (pH 7.4): 0.36; (5) ACD/BCF (pH 5.5): 14.09; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 113.7; (8) ACD/KOC (pH 7.4): 1.8; (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: 1.554; (14) Molar Refractivity: 58.12 cm3; (15) Molar Volume: 181.3 cm3; (16) Polarizability: 23.04×10-24 cm3; (17) Surface Tension: 46.3 dyne/cm; (18) Density: 1.126 g/cm3; (19) Flash Point: 165 °C; (20) Enthalpy of Vaporization: 63.2 kJ/mol; (21) Boiling Point: 353.9 °C at 760 mmHg; (22) Vapour Pressure: 1.28E-05 mmHg at 25 °C.
Preparation of Cyclohexanecarboxylicacid, 1-phenyl-: this chemical is prepared by 1-Phenyl-cyclohexanecarbonitrile. This reaction needs reagent 48percent aq. HBr by heating for 4 days. The yield is 72 %. And the reaction equation is as followed:
Use of Cyclohexanecarboxylicacid, 1-phenyl-: it is used to produce other chemicals. For example, it is used to produce 1-Phenylcyclohexan-1-carbonsaeure-methylester. The reaction occurs with reagent HCl by heating for 2 hours. The yield is 89 %. And the reaction equation is as followed:
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C2(c1ccccc1)CCCCC2
(2) InChI: InChI=1/C13H16O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15)
(3) InChIKey: QXXHHHWXFHPNOS-UHFFFAOYAZ