Standard Compound Records

Database Entry: cq_03769

2D-Structure

3D-Structure

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Basic Information

Name:1,2,4-Trichlorobenzene;Trichlorobenzene A
Synonyms:1,2,4-Trichlorobenzene;Trichlorobenzene A;1,2,4-TRICHLOROBENZENE;1,2,4-Trichlorobenzol;1,3,4-Trichlorobenzene;120-82-1;4-05-00-00664 (Beilstein Handbook Reference);AI3-07775;BRN 0956819;Benzene, 1,2,4-trichloro-;CCRIS 5945;EINECS 204-428-0;HSDB 1105;Hostetex L-pec;NSC 406697;Trojchlorobenzen [Polish];unsym-Trichlorobenzene;1,2,4-trichlorobenzene;1,2,4-TCB;1,2,5-Trichlorobenzene;Trichlorobenzol
Molecular Weight:181.44702
Formula:C6H3Cl3
CAS:120-82-1
Isomeric SMILES:C1=CC(=C(C=C1Cl)Cl)Cl
Canonical SMILES:C1=CC(=C(C=C1Cl)Cl)Cl
InChI:InChI=1/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H
Experimental Water Solubility:49 mg/L [SOUTHWORTH,GR & KELLER,JL (1986)]
Predicted Water Solubility:0.03 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):4.02 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):4.08 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06594
PubChem SID:151603
PubChem CID:13
ChemIDplus:000120821
CHEBI:28222
HMDB:
PDB Component ID:
MetaCyc ID:|124-TCB|
UM-BBD ID:|c0465|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3778,10,111128.5N_AN_A127.9
2C3887,11,222131.5N_AN_A131.1
3C39910,12,333132.0N_AN_A130.3
4C410107,9,444134.0N_AN_A132.1
5C411118,12,555131.5N_AN_A131.2
6C412129,11,666134.5N_AN_A133.5
7Cl441077N_AN_AN_AN_A
8Cl551188N_AN_AN_AN_A
9Cl661299N_AN_AN_AN_A
10H117N_AN_A7.09N_AN_AN_A
11H228N_AN_A7.15N_AN_AN_A
12H339N_AN_A7.22N_AN_AN_A

Mass Spectra related

C12N14 Mass data:179.930033226
C13N14 Mass data:185.950162253
C12N15 Mass data:179.930033226
C13N15 Mass data:185.950162253

Miscellanea

Order_Status:DONE
Organism:bbr; bja; bpe; estu; etae; map; aau; azo; bxe; fal; ko; msm; pen; reh; rha; bmal243160; bpse28450; mace188937; mlot381; mtbcdc; mtbrv; reut264198; rsph272943; spom246200; ypes187410; bbt
Location:Fridge C UW Box 4 I1
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: