Standard Compound Records

Database Entry: cq_03818

2D-Structure

3D-Structure

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Basic Information

Name:4,4'-Dichlorobenzophenone;DBP
Synonyms:4,4'-Dichlorobenzophenone;DBP;4-07-00-01376 (Beilstein Handbook Reference);90-98-2;AI3-03064;BRN 0643345;Benzophenone, 4,4'-dichloro-;Bis(4-chlorophenyl) ketone;Bis(4-chlorophenyl)ketone;Bis(p-chlorophenyl)ketone;DBP (VAN);DBP (degradation product);DCBP;Di(4-chlorophenyl)ketone;Di(p-chlorophenyl)ketone;EINECS 202-030-1;Methanone, bis(4-chlorophenyl)-;NSC 8787;P,P'-DICHLOROBENZOPHENONE;USAF DO-4;bis(4-chlorophenyl)methanone;4,4'-Dichlorobenzophenone (DBP);p-Dichlorobenzophenone
Molecular Weight:251.10802
Formula:C13H8Cl2O
CAS:90-98-2
Isomeric SMILES:C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl
Canonical SMILES:C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl
InChI:InChI=1/C13H8Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H
Experimental Water Solubility:
Predicted Water Solubility:0.829 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):4.44 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06643
PubChem SID:150058
PubChem CID:7034
ChemIDplus:000090982
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0504|
BMRB ID:|4_4_dichlorobenzophenone|

NMR related

MMCD Experimental_NMR: expnmr_00540 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C316612,23,511131.5N_AN_AN_A
2C317613,23,621131.5N_AN_AN_A
3C318614,24,731131.5N_AN_AN_A
4C319615,24,841131.5N_AN_AN_A
5C312516,20,155128.5N_AN_AN_A
6C313517,20,265128.5N_AN_AN_A
7C314518,21,375128.5N_AN_AN_A
8C315519,21,485128.5N_AN_AN_A
9C423916,17,2299138.0N_AN_AN_A
10C424918,19,22109138.0N_AN_AN_A
11C420712,13,91111138.0N_AN_AN_A
12C421714,15,101211138.0N_AN_AN_A
13C422823,24,111313196.5N_AN_AN_A
14O114221616N_AN_AN_AN_A
15Cl93201414N_AN_AN_AN_A
16Cl103211514N_AN_AN_AN_A
17H5216N_AN_A7.83N_AN_AN_A
18H6217N_AN_A7.83N_AN_AN_A
19H7218N_AN_A7.83N_AN_AN_A
20H8219N_AN_A7.83N_AN_AN_A
21H1112N_AN_A7.55N_AN_AN_A
22H2113N_AN_A7.55N_AN_AN_A
23H3114N_AN_A7.55N_AN_AN_A
24H4115N_AN_A7.55N_AN_AN_A

Mass Spectra related

C12N14 Mass data:249.995220299
C13N14 Mass data:263.03883319
C12N15 Mass data:249.995220299
C13N15 Mass data:263.03883319

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 5 A2
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: