Standard Compound Records

Database Entry: cq_04109

2D-Structure

3D-Structure

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Basic Information

Name:Chlorobenzene;Monochlorobenzene;Benzene chloride;Phenyl chloride
Synonyms:Chlorobenzene;Monochlorobenzene;Benzene chloride;Phenyl chloride;108-90-7;50717-45-8;AI3-07776;Benzene, chloro-;CCRIS 1357;CHLOROBENZENE;CP 27;Caswell No. 183A;Chloorbenzeen [Dutch];Chlorbenzene;Chlorbenzol;Chlorobenzen [Polish];Chlorobenzene [UN1134] [Flammable liquid];Chlorobenzene, mono-;Chlorobenzenu [Czech];Chlorobenzol;Clorobenzene [Italian];EINECS 203-628-5;EPA Pesticide Chemical Code 056504;HSDB 55;I P Carrier T 40;MCB;Monochloorbenzeen [Dutch];Monochlorbenzene;Monochlorbenzol [German];Monoclorobenzene [Italian];NCI-C54886;NSC 8433;RCRA waste no. U037;Tetrosin SP;UN1134;chlorobenzene
Molecular Weight:112.5569
Formula:C6H5Cl
CAS:108-90-7;50717-45-8
Isomeric SMILES:C1=CC=C(C=C1)Cl
Canonical SMILES:C1=CC=C(C=C1)Cl
InChI:InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
Experimental Water Solubility:498 mg/L [HORVATH,AL (1982)]
Predicted Water Solubility:0.60 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.84 [SANGSTER (1994)]
Predicted LogP(octanol-water):2.78 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06990
PubChem SID:151077
PubChem CID:7964
ChemIDplus:000108907
CHEBI:28097
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0105|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3758,9,111127.0N_AN_A126.6
2C3867,10,222130.0N_AN_A129.9
3C3967,11,332130.0N_AN_A129.9
4C31078,12,444129.0N_AN_A128.9
5C31179,12,554129.0N_AN_A128.9
6C412810,11,666134.5N_AN_A134.8
7Cl641277N_AN_AN_AN_A
8H117N_AN_A7.14N_AN_AN_A
9H228N_AN_A7.2N_AN_AN_A
10H329N_AN_A7.2N_AN_AN_A
11H4310N_AN_A7.27N_AN_AN_A
12H5311N_AN_A7.27N_AN_AN_A

Mass Spectra related

C12N14 Mass data:112.00797787
C13N14 Mass data:118.028106897
C12N15 Mass data:112.00797787
C13N15 Mass data:118.028106897

Miscellanea

Order_Status:DONE
Organism:bbr; bja; bpe; estu; etae; map; aau; azo; bxe; fal; ko; msm; pen; reh; rha; bbt
Location:Fridge C UW Box 5 D1
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: