Standard Compound Records

Database Entry: cq_04660

2D-Structure

3D-Structure

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Basic Information

Name:Dibenzofuran;Diphenylene oxide
Synonyms:Dibenzofuran;Diphenylene oxide;(1,1'-Biphenyl)-2,2'-diyl oxide;132-64-9;2,2'-Biphenylene oxide;2,2'-Biphenylylene oxide;214827-48-2;AI3-00039;CCRIS 1436;DIBENZOFURAN;Dibenzo(b,d)furan;Dibenzofurans;Dibenzol(b,d)furan;EINECS 205-071-3;HSDB 2163;NSC 1245;dibenzofuran;DBF
Molecular Weight:168.19132
Formula:C12H8O
CAS:132-64-9;214827-48-2
Isomeric SMILES:C1=CC=C2C(=C1)C3=CC=CC=C3O2
Canonical SMILES:C1=CC=C2C(=C1)C3=CC=CC=C3O2
InChI:InChI=1/C12H8O/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
Experimental Water Solubility:3.1 mg/L [LU,PY ET AL. (1978)]
Predicted Water Solubility:0.04 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):4.12 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.92 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C07729
PubChem SID:151750
PubChem CID:568
ChemIDplus:000132649
CHEBI:28145
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-926|
UM-BBD ID:|c0039|
BMRB ID:|dibenzofuran|

NMR related

MMCD Experimental_NMR: expnmr_00571 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C312710,16,311123.5N_AN_A122.6
2C313711,17,421123.5N_AN_A122.6
3C310612,14,133124.5N_AN_A127.0
4C311613,15,243124.5N_AN_A127.0
5C316912,20,755121.0N_AN_A120.6
6C317913,21,865121.0N_AN_A120.6
7C314810,18,577111.5N_AN_A111.6
8C315811,19,687111.5N_AN_A111.6
9C4201116,21,1899123.5N_AN_A124.2
10C4211117,20,19109123.5N_AN_A124.2
11C4181014,20,91111151.0N_AN_A156.2
12C4191015,21,91211151.0N_AN_A156.2
13O9518,191313N_AN_AN_AN_A
14H3212N_AN_A7.31N_AN_AN_A
15H4213N_AN_A7.31N_AN_AN_A
16H1110N_AN_A7.39N_AN_AN_A
17H2111N_AN_A7.39N_AN_AN_A
18H7416N_AN_A7.98N_AN_AN_A
19H8417N_AN_A7.98N_AN_AN_A
20H5314N_AN_A7.54N_AN_AN_A
21H6315N_AN_A7.54N_AN_AN_A

Mass Spectra related

C12N14 Mass data:168.057514879
C13N14 Mass data:180.097772932
C12N15 Mass data:168.057514879
C13N15 Mass data:180.097772932

Miscellanea

Order_Status:DONE
Organism:bbr; bja; bpe; estu; etae; map; aau; azo; bxe; fal; ko; msm; pen; reh; rha; mtbcdc; bbt
Location:Fridge C UW Box 5 H6
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: