Chemical ID: 6045871

C#Cc1ccc(cc1)Br
Chemical ID:
6045871
Name [?]:
1-bromo-4-ethynyl-benzene
SMILES [?]:
C#Cc1ccc(cc1)Br
InChi [?]:
InChI=1/C8H5Br/c1-2-7-3-5-8(9)6-4-7/h1,3-6H
InChi Info:
AuxInfo=1/0/N:1,2,4,8,5,7,3,6,9/E:(3,4)(5,6)/rA:9nCCCCCCCCBr/rB:t1;s2;s3;d4;s5;d6;d3s7;s6;/rC:;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H5Br
All Atoms:9
Heavy Atoms:9
Chiral Atoms:0
ZAP Information [?]
Total:6.72224
Area:295.549
Solvation:-0.666478
Coulombic:-3.92045
Bond Count [?]
All:9
Single:5
Double:3
Rotors:0
Chiral:0
Rigid Segments:1
Chemical Properties
Molecular Weight:181.029
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:3.32
LogP (Chemaxon):3.14

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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