Standard Compound Records

Database Entry: cq_04169

2D-Structure

3D-Structure

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Basic Information

Name:2,6-Dichlorophenol
Synonyms:2,6-Dichlorophenol;2,6-DICHLOROPHENOL;2,6-Dichlorfenol [Czech];4-06-00-00949 (Beilstein Handbook Reference);87-65-0;BRN 1447806;CCRIS 2511;EINECS 201-761-3;HSDB 4240;NSC 60647;Phenol, 2,6-dichloro-;RCRA waste no. U082;RCRA waste number U082;2,6-dichlorophenol;2,6-Dichlorophenol (2,6-DCP);2,6-DCP, 2,6-Dichlorophenol
Molecular Weight:163.00136
Formula:C6H4Cl2O
CAS:87-65-0
Isomeric SMILES:C1=CC(=C(C(=C1)Cl)O)Cl
Canonical SMILES:C1=CC(=C(C(=C1)Cl)O)Cl
InChI:InChI=1/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
Experimental Water Solubility:1900 mg/L [CHEM INSPECT TEST INST (1992)]
Predicted Water Solubility:2.77 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.75 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.15 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C07096
PubChem SID:149903
PubChem CID:6899
ChemIDplus:000087650
CHEBI:28457
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0329|
BMRB ID:|2_6_dichlorophenol|

NMR related

MMCD Experimental_NMR: expnmr_00688 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3869,10,211124.0N_AN_A121.3
2C3978,11,322128.5N_AN_A128.5
3C31078,12,432128.5N_AN_A128.5
4C41189,13,544125.5N_AN_A121.4
5C412810,13,654125.5N_AN_A121.4
6C413911,12,766149.0N_AN_A148.1
7O7513,199N_AN_AN_AN_A
8Cl541177N_AN_AN_AN_A
9Cl641287N_AN_AN_AN_A
10H228N_AN_A7.24N_AN_AN_A
11H339N_AN_A6.98N_AN_AN_A
12H4310N_AN_A6.98N_AN_AN_A
13H117N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:161.96392017
C13N14 Mass data:167.984049197
C12N15 Mass data:161.96392017
C13N15 Mass data:167.984049197

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; afm; bay; bbt; bml; bmn; bmv; bpd; bpl; bra; cbd; dno; ftw; mfa; mms; ots; sen; ypi
Location:Fridge C UW Box 5 E4
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: