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| CAS No.: | 58880-37-8 |
|---|---|
| Name: | 1-(4-CHLOROPHENYL)-1-CYCLOHEXANECARBOXYLIC ACID |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C13H15ClO2 |
| Molecular Weight: | 238.714 |
| Synonyms: | 1-(4-Chlorophenyl)cyclohexanecarboxylicacid;TAI 746; |
| EINECS: | 261-481-2 |
| Density: | 1.235 g/cm3 |
| Melting Point: | 150-156 °C |
| Boiling Point: | 378.9 °C at 760 mmHg |
| Flash Point: | 183 °C |
| Solubility: | slightly soluble in Water |
| Appearance: | Light grey powder and granules |
| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| PSA: | 37.30000 |
| LogP: | 3.62650 |
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Specification
The Cyclohexanecarboxylicacid, 1-(4-chlorophenyl)-, with the CAS registry number 58880-37-8, is also known as 1-(4-Chlorophenyl)cyclohexanecarboxylicacid. Its EINECS registry number is 261-481-2. This chemical's molecular formula is C13H15ClO2 and molecular weight is 238.71. What's more, its IUPAC name is 1-(4-Chlorophenyl)cyclohexane-1-carboxylic acid.
Physical properties about Cyclohexanecarboxylicacid, 1-(4-chlorophenyl)- are: (1) ACD/LogP: 3.84; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.64; (4) ACD/LogD (pH 7.4): 0.85; (5) ACD/BCF (pH 5.5): 31.2; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 187.36; (8) ACD/KOC (pH 7.4): 3.03; (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: 1.565; (14) Molar Refractivity: 63.02 cm3; (15) Molar Volume: 193.2 cm3; (16) Polarizability: 24.98×10-24 cm3; (17) Surface Tension: 48.5 dyne/cm; (18) Density: 1.235 g/cm3; (19) Flash Point: 183 °C; (20) Enthalpy of Vaporization: 66.13 kJ/mol; (21) Boiling Point: 378.9 °C at 760 mmHg; (22) Vapour Pressure: 2.04E-06 mmHg at 25 °C.
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.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C2(c1ccc(Cl)cc1)CCCCC2
(2) InChI: InChI=1/C13H15ClO2/c14-11-6-4-10(5-7-11)13(12(15)16)8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,15,16)
(3) InChIKey: UPNXUJXIIZGXLQ-UHFFFAOYAT