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Chemical ID: 7115143
Chemical ID:
7115143
Name [?]:
ethyl 2-bromo-3-(m-tolyl)propanoate
SMILES [?]:
CCOC(=O)C(Cc1cccc(c1)C)Br
InChi [?]:
InChI=1/C12H15BrO2/c1-3-15-12(14)11(13)8-10-6-4-5-9(2)7-10/h4-7,11H,3,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,2,10,11,9,13,7,12,8,6,4,15,5,3/rA:15cCCOCOCCCCCCCCCBr/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s12;s6;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15BrO2 |
All Atoms: | 30 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.76466 |
Area: | 420.568 |
Solvation: | -1.74955 |
Coulombic: | -20.3891 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 271.15 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.41 |
LogP (Chemaxon): | 3.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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