Basic Information | Post buying leads | Suppliers |
Name |
(1R,2S)-2-(4-Bromobenzoyl)cyclohexanecarboxylate |
EINECS | N/A |
CAS No. | 85603-41-4 | Density | 1.4606 (rough estimate) |
PSA | 54.37000 | LogP | 3.52280 |
Solubility | N/A | Melting Point |
171-175 °C
|
Formula | C14H14BrO3- | Boiling Point | 465.728 °C at 760 mmHg |
Molecular Weight | 311.175 | Flash Point | 235.464 °C |
Transport Information | N/A | Appearance | N/A |
Safety | 24/25 | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
(1R,2S)-2-(4-Bromobenzoyl)cyclohexane-1-carboxylate; |
The (1R,2S)-2-(4-Bromobenzoyl)cyclohexanecarboxylate, with the CAS registry number 85603-41-4. This chemical's molecular formula is C14H14BrO3- and molecular weight is 311.16. What's more, its IUPAC name is (1R,2S)-2-(4-bromobenzoyl)cyclohexane-1-carboxylate.
Physical properties of (1R,2S)-2-(4-Bromobenzoyl)cyclohexanecarboxylate are: (1)ACD/LogP: 3.21; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 57.2 Å2; (7)Flash Point: 235.464 °C; (8)Enthalpy of Vaporization: 76.637 kJ/mol; (9)Boiling Point: 465.728 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1CCC(C(C1)C(=O)C2=CC=C(C=C2)Br)C(=O)[O-]
(2)Isomeric SMILES: C1CC[C@H]([C@H](C1)C(=O)C2=CC=C(C=C2)Br)C(=O)[O-]
(3)InChI: InChI=1S/C14H15BrO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h5-8,11-12H,1-4H2,(H,17,18)/p-1/t11-,12+/m0/s1
(4)InChIKey: OVZXXISOLDHARA-NWDGAFQWSA-M