Standard Compound Records

Database Entry: cq_04171

2D-Structure

3D-Structure

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Basic Information

Name:2,4,6-Trichlorophenol
Synonyms:2,4,6-Trichlorophenol;2,4,6-T;2,4,6-TRICHLOROPHENOL;2,4,6-Trichlorfenol [Czech];2,4,6-Trichlorophenol [Polychlorophenols and their sodium salts];2591-21-1;3784-03-0;4-06-00-01005 (Beilstein Handbook Reference);88-06-2;AI3-00142;BRN 0776729;CCRIS 605;Dowicide 2S;EINECS 201-795-9;HSDB 4013;NCI-C02904;NSC 2165;OMAL;Phenachlor;Phenaclor;Phenol, 2,4,6-trichloro-;RCRA waste no. U231;RCRA waste number U231;2,4,6-trichlorophenol;2,4,6-Trichlorophenol (2,4,6-TCP);2,4,6 T;2,4,6-TCP;dowcide 2S;TCP;Trichloro-2-hydroxybenzene, 2,4,6-Trichlorophenol
Molecular Weight:197.44642
Formula:C6H3Cl3O
CAS:2591-21-1;3784-03-0;88-06-2
Isomeric SMILES:C1=C(C=C(C(=C1Cl)O)Cl)Cl
Canonical SMILES:C1=C(C=C(C(=C1Cl)O)Cl)Cl
InChI:InChI=1/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
Experimental Water Solubility:800 mg/L [NEELY,WB (1984)]
Predicted Water Solubility:0.54 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.69 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.78 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C07098
PubChem SID:149923
PubChem CID:6914
ChemIDplus:000088062
CHEBI:28755
HMDB:
PDB Component ID:
MetaCyc ID:|TRICHLOROPHENOL|
UM-BBD ID:|c0330|
BMRB ID:|2_4_6_trichlorophenol|

NMR related

MMCD Experimental_NMR: expnmr_00692 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C38610,11,211130.0N_AN_A128.2
2C39610,12,321130.0N_AN_A128.2
3C41078,9,433129.5N_AN_A125.5
4C41188,13,544127.0N_AN_A121.8
5C41289,13,654127.0N_AN_A121.8
6C413911,12,766147.0N_AN_A147.1
7O7513,11010N_AN_AN_AN_A
8Cl431077N_AN_AN_AN_A
9Cl541188N_AN_AN_AN_A
10Cl641298N_AN_AN_AN_A
11H228N_AN_A6.99N_AN_AN_A
12H329N_AN_A6.99N_AN_AN_A
13H117N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:195.924947848
C13N14 Mass data:201.945076875
C12N15 Mass data:195.924947848
C13N15 Mass data:201.945076875

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; baa; ban; bat; bba; bca; bcl; bcz; bja; bma; bme; bps; btk; cgb; cgl; cme; dar; ddha; dfru; dkla; dmgr; dncr; dtan; dyli; eath; egma; egra; ehvu; eles; emtr; epta; esbi; esof; estu; etae; evvi; ezma; map; mbo; mlo; mtc; mtu; nfa; pha; psp; rba; rsp; sco; sep; ser; sma; sme; ssp; tfu; tth; zmo; aau; abo; aha; aph; azo; bmf; bpm; bte; bxe; chu; ech; ecp; emte; fal; fra; fth; hch; hne; hso; ko; mav; msm; rde; reh; ret; reu; rha; rle; rme; saa; sab; meta; afm; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cbd; dno; ftw; mfa; mms; ots; sen; ypi
Location:Fridge C UW Box 5 E3
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: