Standard Compound Records

Database Entry: cq_03823

2D-Structure

3D-Structure

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Basic Information

Name:4-Chlorobenzaldehyde
Synonyms:4-Chlorobenzaldehyde;104-88-1;4-Chlorobenzenaldehyde;AI3-52280;Benzaldehyde, 4-chloro-;Benzaldehyde, p-chloro-;CCRIS 857;EINECS 203-247-4;NSC 2078;P-CHLOROBENZALDEHYDE;p-Chlorobenzenecarboxaldehyde;4-chlorobenzaldehyde;4-chlorobenzoic aldehyde;PCAD
Molecular Weight:140.567
Formula:C7H5ClO
CAS:104-88-1
Isomeric SMILES:C1=CC(=CC=C1C=O)Cl
Canonical SMILES:C1=CC(=CC=C1C=O)Cl
InChI:InChI=1/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H
Experimental Water Solubility:
Predicted Water Solubility:1340 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):2.10 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.28 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06648
PubChem SID:150816
PubChem CID:7726
ChemIDplus:000104881
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0418|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C31189,14,411131.5N_AN_AN_A
2C312810,14,521131.5N_AN_AN_A
3C39711,13,233129.5N_AN_AN_A
4C310712,13,343129.5N_AN_AN_A
5C38614,7,155191.0N_AN_AN_A
6C4141011,12,866135.0N_AN_AN_A
7C41399,10,677140.0N_AN_AN_A
8O75899N_AN_AN_AN_A
9Cl641388N_AN_AN_AN_A
10H4311N_AN_A7.75N_AN_AN_A
11H5312N_AN_A7.75N_AN_AN_A
12H229N_AN_A7.46N_AN_AN_A
13H3210N_AN_A7.46N_AN_AN_A
14H118N_AN_A9.87N_AN_AN_A

Mass Spectra related

C12N14 Mass data:140.002892493
C13N14 Mass data:147.026376357
C12N15 Mass data:140.002892493
C13N15 Mass data:147.026376357

Miscellanea

Order_Status:DONE
Organism:cgb; map; rso; rsp; ko; pen; afm
Location:Fridge C UW Box 5 B7
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: