Standard Compound Records

Database Entry: cq_10494

2D-Structure

3D-Structure

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Basic Information

Name:3-Acetylphenylboronic acid
Synonyms:3-Acetylphenylboronic acid
Molecular Weight:163.96626
Formula:C8H9BO3
CAS:
Isomeric SMILES:
Canonical SMILES:
InChI:InChI=1/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H3
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):5.68 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4191517,15,1388132.0N_AN_AN_A
2C3171319,20,655141.5N_AN_AN_A
3C4201617,16,1877136.5N_AN_AN_A
4C3161220,14,533129.0N_AN_AN_A
5C3141016,15,322128.5N_AN_AN_A
6C3151114,19,444138.5N_AN_AN_A
7B13911,12,1999N_AN_AN_AN_A
8O11813,11111N_AN_AN_AN_A
9O12813,21211N_AN_AN_AN_A
10C4181410,21,2066200.0N_AN_AN_A
11O107181010N_AN_AN_AN_A
12C1211718,7,8,91129.3N_AN_AN_A
13H6517N_AN_A7.86N_AN_AN_A
14H5416N_AN_A7.86N_AN_AN_A
15H3214N_AN_A7.37N_AN_AN_A
16H4315N_AN_A7.45N_AN_AN_A
17H1111N_AN_A2.0N_AN_AN_A
18H2112N_AN_A2.0N_AN_AN_A
19H7621N_AN_A2.55N_AN_AN_A
20H8621N_AN_A2.55N_AN_AN_A
21H9621N_AN_A2.55N_AN_AN_A

Mass Spectra related

C12N14 Mass data:164.064474655
C13N14 Mass data:172.091313358
C12N15 Mass data:164.064474655
C13N15 Mass data:172.091313358

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:
Similar Structure:
Comments: