butyl 2-chlorobenzo...

butyl 2-chlorobenzoate 52468-48-1

butyl 2-chlorobenzoate 52468-48-1

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1 Gram

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Keywords

Benzoic acid,2-chloro-, butyl ester butyl 2-chlorobenzoate 52468-48-1

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  • Appearance:Liquid
  • Application:Organic Chemicals
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  • ProductionCapacity:10|Kilogram|Month
  • Storage:Room Temperature
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Details:

Identification and Related Records
【Name】
Benzoic acid,2-chloro-, butyl ester
【Iupac name】
butyl 2-chlorobenzoate
【CAS Registry number】
52468-48-1
【Synonyms】
Benzoic acid,o-chloro-, butyl ester (7CI)
Butyl 2-chlorobenzoate
Butyl o-chlorobenzoate
NSC 8228
n-Butyl 2-chlorobenzoate
【Molecular Formula】
C11H13 Cl O2 (Products with the same molecular formula)
【Molecular Weight】
212.6727
【Inchi】
InChI=1/C11H13ClO2/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12/h4-7H,2-3,8H2,1H3
【Canonical SMILES】
CCCCOC(=O)C1=CC=CC=C1Cl
Chemical and Physical Properties
【Density】
1.126g/cm3
【Boiling Point】
278.9°Cat760mmHg
【Refractive Index】
1.513
【Flash Point】
129.8°C
【Computed Properties】
Molecular Weight:212.67272 [g/mol]
Molecular Formula:C11H13ClO2
XLogP3:5.1
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:5
Exact Mass:212.060407
MonoIsotopic Mass:212.060407
Topological Polar Surface Area:26.3
Heavy Atom Count:14
Formal Charge:0
Complexity:182
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:5
Conformer Sampling RMSD:0.6
CID Conformer Count:96

 

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