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Chemical ID: 4973415
Chemical ID:
4973415
Name [?]:
3,3-bis(4-chlorophenyl)butan-2-one
SMILES [?]:
CC(=O)C(C)(c1ccc(cc1)Cl)c2ccc(cc2)Cl
InChi [?]:
InChI=1/C16H14Cl2O/c1-11(19)16(2,12-3-7-14(17)8-4-12)13-5-9-15(18)10-6-13/h3-10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,7,11,14,18,8,10,15,17,2,6,13,9,16,4,12,19,3/E:(3,4,5,6)(7,8,9,10)(12,13)(14,15)(17,18)/rA:19nCCOCCCCCCCCClCCCCCCCl/rB:s1;d2;s2;s4;s4;s6;d7;s8;d9;d6s10;s9;s4;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14Cl2O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.75781 |
Area: | 466.844 |
Solvation: | -1.91328 |
Coulombic: | -11.4942 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 293.187 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.33 |
LogP (Chemaxon): | 5.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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