Benzoic acid,4-(2-h...

Benzoic acid,4-(2-hydroxycyclohexyl)- 5445-91-0

Benzoic acid,4-(2-hydroxycyclohexyl)- 5445-91-0

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1 Gram

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  • Min.Order :1 Gram
  • Purity: 99%
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Benzoic acid,4-(2-hydroxycyclohexyl)- 5445-91-0 98%

Quick Details

  • Appearance:Solid
  • Application:Organic Chemicals
  • PackAge:as requested
  • ProductionCapacity:100|Kilogram|Month
  • Storage:Room Temperature
  • Transportation:as requested

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Details:

【Name】
Benzoic acid,4-(2-hydroxycyclohexyl)-
【Iupac name】
4-(2-hydroxycyclohexyl)benzoic acid
【CAS Registry number】
5445-91-0
【Synonyms】
NSC 17149
【Molecular Formula】
C13H16 O3 (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C13H16O3/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(15)16/h5-8,11-12,14H,1-4H2,(H,15,16)
【Canonical SMILES】
C1CCC(C(C1)C2=CC=C(C=C2)C(=O)O)O
【MOL File】
5445-91-0.mol
Chemical and Physical Properties
【Density】
1.222g/cm3
【Boiling Point】
405.6°Cat760mmHg
【Refractive Index】
1.588
【Flash Point】
213.3°C
【Computed Properties】
Molecular Weight:220.26434 [g/mol]
Molecular Formula:C13H16O3
XLogP3-AA:2.3
H-Bond Donor:2
H-Bond Acceptor:3
Rotatable Bond Count:2
Tautomer Count:3
Exact Mass:220.109944
MonoIsotopic Mass:220.109944
Topological Polar Surface Area:57.5
Heavy Atom Count:16
Formal Charge:0
Complexity:244
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:2
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Ring Count:2
Effective Rotor Count:3.2
Conformer Sampling RMSD:0.6
CID Conformer Count:21

 

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