Chemical ID: 4123925

CC(C)(C)OC(=O)c1cccc(c1)Br
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

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