Chemical ID: 4260609

COC(=O)c1ccc(cc1)C=O
Chemical ID:
4260609
Name [?]:
methyl 4-formylbenzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C=O
InChi [?]:
InChI=1/C9H8O3/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-6H,1H3
InChi Info:
AuxInfo=1/0/N:1,7,9,6,10,11,8,5,3,12,4,2/E:(2,3)(4,5)/rA:12nCOCOCCCCCCCO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;d11;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H8O3
All Atoms:12
Heavy Atoms:12
Chiral Atoms:0
ZAP Information [?]
Total:5.50743
Area:337.029
Solvation:-2.91831
Coulombic:-27.3253
Bond Count [?]
All:12
Single:7
Double:5
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:164.158
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.65
LogP (Chemaxon):1.27

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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