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Chemical ID: 4118129
Chemical ID:
4118129
Name [?]:
1-benzyloxy-4-bromo-benzene
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2)Br
InChi [?]:
InChI=1/C13H11BrO/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,11,13,10,14,7,4,12,9,15,8/E:(2,3)(4,5)(6,7)(8,9)/rA:15nCCCCCCCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11BrO |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.90584 |
Area: | 400.283 |
Solvation: | -2.10124 |
Coulombic: | -10.4628 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 263.13 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.44 |
LogP (Chemaxon): | 4.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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