Standard Compound Records

Database Entry: cq_01487

2D-Structure

3D-Structure

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Basic Information

Name:4-Chlorocatechol
Synonyms:4-Chlorocatechol;1,2-Benzenediol, 4-chloro-;2138-22-9;4-06-00-05614 (Beilstein Handbook Reference);4-CHLORO-1,2-DIHYDROXYBENZENE;4-Chloropyrocatechol;BRN 1907691;EINECS 218-381-9;Pyrocatechol, 4-chloro-;4-chlorobenzene-1,2-diol
Molecular Weight:144.5557
Formula:C6H5ClO2
CAS:2138-22-9
Isomeric SMILES:C1=CC(=C(C=C1Cl)O)O
Canonical SMILES:C1=CC(=C(C=C1Cl)O)O
InChI:InChI=1/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
Experimental Water Solubility:
Predicted Water Solubility:1.4E+004 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.68 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02375
PubChem SID:159734
PubChem CID:16496
ChemIDplus:002138229
CHEBI:27772
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0296|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00427 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C39910,12,311123.0N_AN_AN_A
2C310109,13,422118.5N_AN_AN_A
3C3111112,14,533118.0N_AN_AN_A
4C412129,11,644128.5N_AN_AN_A
5C4131310,14,755145.5N_AN_AN_A
6C4141411,13,866148.5N_AN_AN_A
7O7713,188N_AN_AN_AN_A
8O8814,299N_AN_AN_AN_A
9Cl661277N_AN_AN_AN_A
10H339N_AN_A6.66N_AN_AN_A
11H4410N_AN_A6.5N_AN_AN_A
12H5511N_AN_A6.57N_AN_AN_A
13H117N_AN_A9.83N_AN_AN_A
14H228N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:143.997807115
C13N14 Mass data:150.017936141
C12N15 Mass data:143.997807115
C13N15 Mass data:150.017936141

Miscellanea

Order_Status:DONE
Organism:aci; bja; bma; bps; bur; cal; cgb; cgl; dar; ddha; dmgr; dncr; epta; map; nwi; pfl; reu; rpa; rsp; sai; sso; sto; azo; bam; bch; bcn; bmb; bpm; bte; bxe; jan; ko; mav; mkm; mmc; msm; pen; pfo; pol; reh; ret; rha; rle; rme; rpb; rpc; rpd; rxy; ajs; bbt; bml; bmn; bmv; bpd; bpl; bra; bvi; mjl; mpt; pae; pap; pau; pcr; pde; pla; ppu; sen; tet; vei
Location:Fridge C UW Box 3 A6
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: