Chemical ID: 4729369

Cc1ccc(cc1)C(=O)CBr
Chemical ID:
4729369
Name [?]:
2-bromo-1-(p-tolyl)ethanone
SMILES [?]:
Cc1ccc(cc1)C(=O)CBr
InChi [?]:
InChI=1/C9H9BrO/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5H,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,10,2,5,8,11,9/E:(2,3)(4,5)/rA:11nCCCCCCCCOCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;/rC:;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H9BrO
All Atoms:11
Heavy Atoms:11
Chiral Atoms:0
ZAP Information [?]
Total:6.15417
Area:329.898
Solvation:-2.09328
Coulombic:-8.53384
Bond Count [?]
All:11
Single:7
Double:4
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:213.071
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:2.87
LogP (Chemaxon):2.48

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue