Standard Compound Records

Database Entry: cq_03842

2D-Structure

3D-Structure

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Basic Information

Name:2,4-Dichlorobenzoate
Synonyms:2,4-Dichlorobenzoate;2,4-DICHLOROBENZOIC ACID;4-09-00-00998 (Beilstein Handbook Reference);50-84-0;AI3-14873;BRN 1868192;Benzoic acid, 2,4-dichloro-;EINECS 200-067-8;NSC 578;2,4-dichlorobenzoic acid
Molecular Weight:191.01146
Formula:C7H4Cl2O2
CAS:50-84-0
Isomeric SMILES:C1=CC(=C(C=C1Cl)Cl)C(=O)O
Canonical SMILES:C1=CC(=C(C=C1Cl)Cl)C(=O)O
InChI:InChI=1/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
Experimental Water Solubility:480 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.29 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.82 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C06670
PubChem SID:148577
PubChem CID:5787
ChemIDplus:000050840
CHEBI:30748
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0188|
BMRB ID:|2_4_dichlorobenzoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00686 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C39911,12,211127.0N_AN_A127.0
2C311119,15,422133.0N_AN_A132.5
3C3101012,13,333130.5N_AN_A130.2
4C412129,10,544141.0N_AN_A136.9
5C4151511,13,1455130.0N_AN_A129.6
6C4131310,15,666136.5N_AN_A133.8
7C4141415,8,777169.5N_AN_A165.7
8O8814,11010N_AN_AN_AN_A
9O77141110N_AN_AN_AN_A
10Cl551288N_AN_AN_AN_A
11Cl661399N_AN_AN_AN_A
12H229N_AN_A7.36N_AN_AN_A
13H4411N_AN_A8.01N_AN_AN_A
14H3310N_AN_A7.49N_AN_AN_A
15H118N_AN_A12.8N_AN_AN_A

Mass Spectra related

C12N14 Mass data:189.958834793
C13N14 Mass data:196.982318657
C12N15 Mass data:189.958834793
C13N15 Mass data:196.982318657

Miscellanea

Order_Status:DONE
Organism:bbr; bja; bpe; estu; etae; map; aau; azo; bxe; fal; ko; msm; pen; reh; rha
Location:Fridge C UW Box 5 B6
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: