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Methyl 4- (bromomethyl) cyclohexanecarboxylate

CAT: 0127-OR74120-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR74120-01Size:100 mg
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CAS Number
1331776-42-1
MDL Number
MFCD29921565
Purity
97%
Smiles
O=C(C1CCC(CBr)CC1)OC

Chemical Information

Rac-methyl (1r,4r)-4-(bromomethyl)cyclohexane-1-carboxylate
CAS Number1331776-42-1
PubChem CID19688454
IUPAC Namemethyl 4-(bromomethyl)cyclohexane-1-carboxylate
Molecular FormulaC9H15BrO2
Molecular Weight235.12
XLogP2.3
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity151
SMILES
COC(=O)C1CCC(CC1)CBr
InChI
InChI=1S/C9H15BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h7-8H,2-6H2,1H3
InChIKey
BXJXDCCSZTVLTR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Rac-methyl (1r,4r)-4-(bromomethyl)cyclohexane-1-carboxylate
CAS: 1331776-42-1
CID: 19688454
Formula: C9H15BrO2
MW: 235.12
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight235.12
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass234.02554
Monoisotopic Mass234.02554
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity151
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS5756881Methyl cyclohexanecarboxylate
HY-W007704R-01Methyl cyclohexanecarboxylate (Standard)
sc-263474AMethyl 1-aminomethyl-cyclohexanecarboxylate
HY-W890392(1r,4r) -tert-Butyl 4- (bromomethyl) cyclohexanecarboxylate
M327123Methyl 4-(Hydroxymethyl)cyclohexanecarboxylate
sc-269404Methyl 1-aminomethyl-cyclohexanecarboxylate HCl
sc-489230Methyl 4- (Aminomethyl) cyclohexanecarboxylate Hydrochloride
FM143110-01Trans-Methyl 4- (hydroxymethyl) cyclohexanecarboxylate
JH611490(1R,4R) -Methyl 4- (hydroxymethyl) cyclohexanecarboxylate
EBA27588Methyl trans-4- (Aminomethyl) cyclohexanecarboxylate Hydrochloride

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