Standard Compound Records

Database Entry: cq_03822

2D-Structure

3D-Structure

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Basic Information

Name:4-Chloroacetophenone
Synonyms:4-Chloroacetophenone;1-(4-Chlorophenyl)-ethanone;1-(4-Chlorophenyl)ethanone;4'-Chloroacetophenone;4-07-00-00639 (Beilstein Handbook Reference);4-Acetylchlorobenzene;4-Chlorophenyl methyl ketone;99-91-2;AI3-01370;Acetophenone, 4'-chloro-;Acetophenone, 4'-chloro- (8CI);BRN 0386014;EINECS 202-800-7;Ethanone, 1-(4-chlorophenyl)-;HSDB 2088;Methyl 4-chlorophenyl ketone;Methyl p-chlorophenyl ketone;NSC 6115;P-CHLOROACETOPHENONE;USAF DO-1;p-Acetylchlorobenzene;p-Chloracetophenone;p-Chlorophenyl methyl ketone;1-(4-chlorophenyl)ethanone
Molecular Weight:154.59358
Formula:C8H7ClO
CAS:99-91-2
Isomeric SMILES:CC(=O)C1=CC=C(C=C1)Cl
Canonical SMILES:CC(=O)C1=CC=C(C=C1)Cl
InChI:InChI=1/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
Experimental Water Solubility:
Predicted Water Solubility:111 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):2.32 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.41 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06647
PubChem SID:150538
PubChem CID:7467
ChemIDplus:000099912
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0417|
BMRB ID:|4_chloroacetophenone|

NMR related

MMCD Experimental_NMR: expnmr_00541 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1171116,5,6,71129.3N_AN_A24.5
2C312710,15,322130.0N_AN_A130.6
3C313711,15,432130.0N_AN_A130.6
4C310612,14,144128.5N_AN_A128.8
5C311613,14,254128.5N_AN_A128.8
6C415912,13,1677135.0N_AN_A134.3
7C414810,11,888138.5N_AN_A137.9
8C4161017,15,966200.0N_AN_A195.5
9O95161010N_AN_AN_AN_A
10Cl841499N_AN_AN_AN_A
11H5317N_AN_A2.55N_AN_AN_A
12H6317N_AN_A2.55N_AN_AN_A
13H7317N_AN_A2.55N_AN_AN_A
14H3212N_AN_A7.96N_AN_AN_A
15H4213N_AN_A7.96N_AN_AN_A
16H1110N_AN_A7.61N_AN_AN_A
17H2111N_AN_A7.61N_AN_AN_A

Mass Spectra related

C12N14 Mass data:154.018542557
C13N14 Mass data:162.045381259
C12N15 Mass data:154.018542557
C13N15 Mass data:162.045381259

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 5 A1
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: