Standard Compound Records

Database Entry: cq_03776

2D-Structure

3D-Structure

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Basic Information

Name:Chlorohydroquinone;1,4-Dihydroxyl-2-chlorobenzene;Chloroquinol
Synonyms:Chlorohydroquinone;1,4-Dihydroxyl-2-chlorobenzene;Chloroquinol;1,4-Benzenediol, 2-chloro-;1,4-Dihydroxy-2-chlorobenzene;134900-92-8;140627-31-2;2,5-Dihydroxychlorobenzene;2-Chloro-1,4-benzenediol;2-Chloro-1,4-dihydroxybenzene;2-Chloro-1,4-hydroxyquinone;2-Chlorohydroquinone;4-06-00-05767 (Beilstein Handbook Reference);615-67-8;68103-34-4;AI3-08933;BRN 0636835;CHLOROHYDROQUINONE;EINECS 210-442-8;HSDB 2766;Hydroquinone, chloro-;Monochlorohydroquinone;NSC 427;NSC 5934;2-chlorobenzene-1,4-diol;CHQ
Molecular Weight:144.5557
Formula:C6H5ClO2
CAS:134900-92-8;140627-31-2;615-67-8;68103-34-4
Isomeric SMILES:C1=CC(=C(C=C1O)Cl)O
Canonical SMILES:C1=CC(=C(C=C1O)Cl)O
InChI:InChI=1/C6H5ClO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H
Experimental Water Solubility:9.23E+005 mg/L [BEILSTEIN]
Predicted Water Solubility:30.20 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.40 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.62 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06601
PubChem SID:155319
PubChem CID:301
ChemIDplus:000615678
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|CHLOROHYDROQUINONE|
UM-BBD ID:|c0544|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00471 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C39910,13,311115.5N_AN_A114.9
2C310109,14,422118.5N_AN_A117.3
3C3111113,12,533118.0N_AN_AN_A
4C413139,11,744152.5N_AN_A150.4
5C4141410,12,866146.0N_AN_A145.6
6C4121211,14,655125.5N_AN_A120.1
7O7713,188N_AN_AN_AN_A
8O8814,299N_AN_AN_AN_A
9Cl661277N_AN_AN_AN_A
10H339N_AN_A6.44N_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:map; ko; bmal243160; bpse28450; btha57975; mace188937; meta; mlot381; mtbcdc; mtbrv; reut264198; rsph272943; spom246200; ypes187410
Location:Fridge C UW Box 4 J6
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: