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85603-41-4

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Basic Information
CAS No.: 85603-41-4
Name: CIS-2-(4-BROMOBENZOYL)-1-CYCLOHEXANE-CARBOXYLIC ACID
Molecular Structure:
Molecular Structure of 85603-41-4 (CIS-2-(4-BROMOBENZOYL)-1-CYCLOHEXANE-CARBOXYLIC ACID)
Formula: C14H14BrO3-
Molecular Weight: 311.175
Synonyms: (1R,2S)-2-(4-Bromobenzoyl)cyclohexane-1-carboxylate;
Density: 1.4606 (rough estimate)
Melting Point: 171-175 °C
Boiling Point: 465.728 °C at 760 mmHg
Flash Point: 235.464 °C
Safety: 24/25
PSA: 54.37000
LogP: 3.52280
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  • (1R,2S)-2-(4-Bromobenzoyl)cyclohexanecarboxylate

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    (1R,2S)-2-(4-Bromobenzoyl)cyclohexanecarboxylate

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  • cis-2-(4-Bromobenzoyl)-1-cyclohexane-carboxylic acid, 98%

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    cis-2-(4-Bromobenzoyl)-1-cyclohexane-carboxylic acid, 98%

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Specification

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