Standard Compound Records

Database Entry: cq_03815

2D-Structure

3D-Structure

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Basic Information

Name:Bis(4'-chlorophenyl)acetate;DDA
Synonyms:Bis(4'-chlorophenyl)acetate;DDA;2,2-Bis(4-chlorophenyl)acetic acid;2,2-Bis(p-chlorophenyl)acetic acid;4-09-00-02510 (Beilstein Handbook Reference);4-Chloro-alpha-(4-chlorophenyl)benzeneacetic acid;83-05-6;AI3-07573;Acetic acid, bis(p-chlorophenyl)-;BIS(P-CHLOROPHENYL)ACETIC ACID;BRN 1913593;Benzeneacetic acid, 4-chloro-alpha-(4-chlorophenyl)- (9CI);Bis(4-chlorophenyl)acetic acid;Bis(p-chlorphenyl)essigsaeure [German];DDA (degradation product);Di(p-chlorophenyl)acetic acid;Dichlorodiphenylacetic acid;EINECS 201-451-8;NSC 4279;p,p'-DDA;p,p'-Dichlorodiphenylacetic acid;2,2-bis(4-chlorophenyl)acetic acid;2,2-bis(4-chlorophenyl)ethanoic acid
Molecular Weight:281.134
Formula:C14H10Cl2O2
CAS:83-05-6
Isomeric SMILES:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(=O)O)Cl
Canonical SMILES:C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(=O)O)Cl
InChI:InChI=1/C14H10Cl2O2/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13H,(H,17,18)
Experimental Water Solubility:
Predicted Water Solubility:5.85 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):4.64 [JAFVERT,CT ET AL. (1990)]
Predicted LogP(octanol-water):4.34 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06640
PubChem SID:149711
PubChem CID:6730
ChemIDplus:000083056
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0502|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C319915,26,611129.5N_AN_AN_A
2C320916,26,721129.5N_AN_AN_A
3C321917,27,831129.5N_AN_AN_A
4C322918,27,941129.5N_AN_AN_A
5C315819,23,255129.5N_AN_AN_A
6C316820,23,365129.5N_AN_AN_A
7C317821,24,475129.5N_AN_AN_A
8C318822,24,585129.5N_AN_AN_A
9C4261219,20,2899138.5N_AN_AN_A
10C4271221,22,28109138.5N_AN_AN_A
11C4231015,16,111111132.0N_AN_AN_A
12C4241017,18,121211132.0N_AN_AN_A
13C3281326,27,25,10131362.9N_AN_AN_A
14C4251128,14,131414178.0N_AN_AN_A
15O14725,11717N_AN_AN_AN_A
16O136251817N_AN_AN_AN_A
17Cl115231515N_AN_AN_AN_A
18Cl125241615N_AN_AN_AN_A
19H10428N_AN_A4.93N_AN_AN_A
20H6319N_AN_A7.0N_AN_AN_A
21H7320N_AN_A7.0N_AN_AN_A
22H8321N_AN_A7.0N_AN_AN_A
23H9322N_AN_A7.0N_AN_AN_A
24H2215N_AN_A7.15N_AN_AN_A
25H3216N_AN_A7.15N_AN_AN_A
26H4217N_AN_A7.15N_AN_AN_A
27H5218N_AN_A7.15N_AN_AN_A
28H1114N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:280.005784985
C13N14 Mass data:294.052752714
C12N15 Mass data:280.005784985
C13N15 Mass data:294.052752714

Miscellanea

Order_Status:DONE
Organism:aci; ana; ath; bcl; bja; bld; bli; bsu; cgl; dame; dcin; ddha; dfru; dmgr; dncr; dtni; gvi; lpl; map; mlo; mma; mtu; nph; pha; pma; pmm; pmt; pub; rba; rpa; rsp; sco; sil; sme; syw; vfi; abo; aha; azo; bma; bpm; bps; bte; bxe; chu; eci; ecsv; fal; fra; gfo; hpa; ko; mav; msm; mst; pen; pmi; rde; reh; ret; rha; rme; sph; spi; spj; sru; sye; afm; bbt; bra; cmi; dbmo; dyli; ftw; llm; mbb; mpt; ots; rci; ssa; syr; syx
Location:Fridge C UW Box 5 A4
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: