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Chemical ID: 5022953
Chemical ID:
5022953
Name [?]:
3-chloropropyl benzoate
SMILES [?]:
c1ccc(cc1)C(=O)OCCCCl
InChi [?]:
InChI=1/C10H11ClO2/c11-7-4-8-13-10(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChi Info:
AuxInfo=1/0/N:1,2,6,11,3,5,12,10,4,7,13,8,9/E:(2,3)(5,6)/rA:13nCCCCCCCOOCCCCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H11ClO2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.12255 |
Area: | 392.899 |
Solvation: | -1.69994 |
Coulombic: | -22.0518 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 198.646 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.08 |
LogP (Chemaxon): | 2.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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