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MFCD03424621 molecular structure
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3-(3-chlorophenyl)benzaldehyde

ChemBase ID: 91572
Molecular Formular: C13H9ClO
Molecular Mass: 216.66296
Monoisotopic Mass: 216.03419259
SMILES and InChIs

SMILES:
O=Cc1cccc(c1)c1cccc(c1)Cl
Canonical SMILES:
O=Cc1cccc(c1)c1cccc(c1)Cl
InChI:
InChI=1S/C13H9ClO/c14-13-6-2-5-12(8-13)11-4-1-3-10(7-11)9-15/h1-9H
InChIKey:
XAQURWBRLRLXGT-UHFFFAOYSA-N

Cite this record

CBID:91572 http://www.chembase.cn/molecule-91572.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-chlorophenyl)benzaldehyde
IUPAC Traditional name
3-(3-chlorophenyl)benzaldehyde
Synonyms
3'-Chloro-[1,1'-biphenyl]-3-carboxaldehyde
MDL Number
MFCD03424621
PubChem SID
162078271
PubChem CID
1392843

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 1392843 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9370182  LogD (pH = 7.4) 3.9370182 
Log P 3.9370182  Molar Refractivity 62.583 cm3
Polarizability 25.062037 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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