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Chemical ID: 4123925
Chemical ID:
4123925
Name [?]:
tert-butyl 3-bromobenzoate
SMILES [?]:
CC(C)(C)OC(=O)c1cccc(c1)Br
InChi [?]:
InChI=1/C11H13BrO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,10,9,11,13,8,12,6,2,14,7,5/E:(1,2,3)/rA:14nCCCCOCOCCCCCCBr/rB:s1;s2;s2;s2;s5;d6;s6;s8;d9;s10;d11;d8s12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13BrO2 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.55216 |
Area: | 385.405 |
Solvation: | -1.08296 |
Coulombic: | -21.7768 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 257.124 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.06 |
LogP (Chemaxon): | 3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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