Standard Compound Records

Database Entry: cq_04174

2D-Structure

3D-Structure

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Basic Information

Name:2,4,5-Trichlorophenol
Synonyms:2,4,5-Trichlorophenol;136-32-3;2,4,5-TCP;2,4,5-TRICHLOROPHENOL;2,4,5-Trichlorophenol [Polychlorophenols and their sodium salts];35471-43-3;4-06-00-00962 (Beilstein Handbook Reference);77001-45-7;95-95-4;BRN 0607569;CCRIS 718;Collunosol;Dowicide 2;EINECS 202-467-8;HSDB 4067;NCI-C61187;NSC 2266;Nurelle;Phenol, 2,4,5-trichloro-;Preventol I;RCRA waste no. U230;RCRA waste number U230;TCP;2,4,5-trichlorophenol
Molecular Weight:197.44642
Formula:C6H3Cl3O
CAS:136-32-3;35471-43-3;77001-45-7;95-95-4
Isomeric SMILES:C1=C(C(=CC(=C1Cl)Cl)Cl)O
Canonical SMILES:C1=C(C(=CC(=C1Cl)Cl)Cl)O
InChI:InChI=1/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
Experimental Water Solubility:
Predicted Water Solubility:7780 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.76 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C07101
PubChem SID:150323
PubChem CID:7271
ChemIDplus:000095954
CHEBI:28520
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0362|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C39913,11,322119.5N_AN_A117.7
2C38812,10,211133.0N_AN_A129.6
3C413139,12,766153.0N_AN_A150.4
4C411119,10,544133.0N_AN_A132.0
5C412128,13,655123.5N_AN_A118.9
6C410108,11,433127.5N_AN_A124.3
7O7713,11010N_AN_AN_AN_A
8Cl551188N_AN_AN_AN_A
9Cl661299N_AN_AN_AN_A
10Cl441077N_AN_AN_AN_A
11H339N_AN_A6.62N_AN_AN_A
12H228N_AN_A7.74N_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:map; ko
Location:Fridge C UW Box 5 E1
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: