Standard Compound Records

Database Entry: cq_01342

2D-Structure

3D-Structure

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Basic Information

Name:4-Chlorophenol;p-Chlorophenol;Parachlorophenol
Synonyms:4-Chlorophenol;p-Chlorophenol;Parachlorophenol;106-48-9;1121-74-0;1193-00-6;3-Chlorophenol;4-CHLOROPHENOL;4-Chloro-1-hydroxybenzene;4-Hydroxychlorobenzene;4-Monochlorophenol;AI3-19422;Applied 3-78;CCRIS 642;EINECS 203-402-6;HSDB 1414;NSC 2877;P-Chlorophenol;Phenol, 4-chloro-;Phenol, p-chloro-;UN2020;UN2021;p-Chlorfenol [Czech];p-Chlorophenic acid;p-Chlorophenol, liquid [UN2021] [Keep away from food];p-Chlorophenol, solid [UN2020] [Keep away from food];4-chlorophenol
Molecular Weight:128.5563
Formula:C6H5ClO
CAS:106-48-9;1121-74-0;1193-00-6
Isomeric SMILES:C1=CC(=CC=C1O)Cl
Canonical SMILES:C1=CC(=CC=C1O)Cl
InChI:InChI=1/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
Experimental Water Solubility:2.4E+004 mg/L [ROBERTS,MS ET AL. (1977)]
Predicted Water Solubility:14.10 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.39 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.37 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C02124
PubChem SID:150909
PubChem CID:4684
ChemIDplus:000106489
CHEBI:28078
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0295|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00409 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C31078,13,433117.5N_AN_A116.8
2C31179,13,543117.5N_AN_A116.8
3C38610,12,211130.0N_AN_A129.7
4C39611,12,321130.0N_AN_A129.7
5C413910,11,766156.5N_AN_A154.1
6C41288,9,655127.0N_AN_A125.9
7O7513,188N_AN_AN_AN_A
8Cl641277N_AN_AN_AN_A
9H4310N_AN_A6.67N_AN_AN_A
10H5311N_AN_A6.67N_AN_AN_A
11H228N_AN_A7.1N_AN_AN_A
12H329N_AN_A7.1N_AN_AN_A
13H117N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:128.002892493
C13N14 Mass data:134.023021519
C12N15 Mass data:128.002892493
C13N15 Mass data:134.023021519

Miscellanea

Order_Status:DONE
Organism:bur; map; nwi; ko; rha; rle; bbt; bra; dar; pla; reu; tet
Location:Fridge C UW Box 2 I2
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: drug