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Chemical ID: 4280084
Chemical ID:
4280084
Name [?]:
1-(3-bromopropoxy)-2-tert-butyl-benzene
SMILES [?]:
CC(C)(C)c1ccccc1OCCCBr
InChi [?]:
InChI=1/C13H19BrO/c1-13(2,3)11-7-4-5-8-12(11)15-10-6-9-14/h4-5,7-8H,6,9-10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,8,13,6,9,14,12,5,10,2,15,11/E:(1,2,3)/rA:15nCCCCCCCCCCOCCCBr/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19BrO |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.63968 |
Area: | 416.523 |
Solvation: | -1.7734 |
Coulombic: | -9.91925 |
Bond Count [?]
All: | 15 |
Single: | 12 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 271.193 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.0 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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