Standard Compound Records

Database Entry: cq_04828

2D-Structure

3D-Structure

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Basic Information

Name:Carbazole
Synonyms:Carbazole;86-74-8;9-Azafluorene;9H-Carbazole;AI3-00096;CARBAZOLE;CCRIS 121;Dibenzo(b,d)pyrrole;Dibenzopyrrole;Diphenyleneimine;Diphenylenimide;Diphenylenimine;EINECS 201-696-0;HSDB 2164;NSC 3498;SKF 20091;USAF EK-600;9H-carbazole;dibenzo[b,d]pyrrole
Molecular Weight:167.20656
Formula:C12H9N
CAS:86-74-8
Isomeric SMILES:C1=CC=C2C(=C1)C3=CC=CC=C3N2
Canonical SMILES:C1=CC=C2C(=C1)C3=CC=CC=C3N2
InChI:InChI=1/C12H9N/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8,13H
Experimental Water Solubility:1.8 mg/L [AINSWORTH,CC ET AL. (1989)]
Predicted Water Solubility:0.07 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.72 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.69 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C08060
PubChem SID:149858
PubChem CID:6854
ChemIDplus:000086748
CHEBI:3391
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0444|
BMRB ID:|carbazole|

NMR related

MMCD Experimental_NMR: expnmr_00680 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C313811,17,411122.0N_AN_A118.4
2C314812,18,521122.0N_AN_A118.4
3C311713,15,233120.0N_AN_A125.4
4C312714,16,343120.0N_AN_A125.4
5C3171013,21,855119.0N_AN_A120.0
6C3181014,22,965119.0N_AN_A120.0
7C315911,19,677111.0N_AN_A110.8
8C316912,20,787111.0N_AN_A110.8
9C4211217,22,1999118.5N_AN_A122.6
10C4221218,21,20109118.5N_AN_A122.6
11C4191115,21,101111129.5N_AN_A139.6
12C4201116,22,101211129.5N_AN_A139.6
13N10619,20,11313N_AN_AN_AN_A
14H4313N_AN_A7.2N_AN_AN_A
15H5314N_AN_A7.2N_AN_AN_A
16H2211N_AN_A7.5N_AN_AN_A
17H3212N_AN_A7.5N_AN_AN_A
18H8517N_AN_A8.19N_AN_AN_A
19H9518N_AN_A8.19N_AN_AN_A
20H6415N_AN_A7.4N_AN_AN_A
21H7416N_AN_A7.4N_AN_AN_A
22H1110N_AN_A11.7N_AN_AN_A

Mass Spectra related

C12N14 Mass data:167.073499294
C13N14 Mass data:179.113757348
C12N15 Mass data:168.070534187
C13N15 Mass data:180.110792241

Miscellanea

Order_Status:DONE
Organism:aci; cvi; dfru; dncr; dtni; egma; elco; emtr; eosa; esbi; esof; estu; etae; hsa; map; mmu; nph; rpa; azo; bxe; hwa; ko; pen; reh; ret; rha
Location:Fridge C UW Box 5 H5
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: