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75677-02-0 molecular structure
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3-(4-chlorophenyl)propanal

ChemBase ID: 807636
Molecular Formular: C9H9ClO
Molecular Mass: 168.62016
Monoisotopic Mass: 168.03419259
SMILES and InChIs

SMILES:
C(=O)CCc1ccc(cc1)Cl
Canonical SMILES:
O=CCCc1ccc(cc1)Cl
InChI:
InChI=1S/C9H9ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-7H,1-2H2
InChIKey:
UXIFTAZOVKVCBX-UHFFFAOYSA-N

Cite this record

CBID:807636 http://www.chembase.cn/molecule-807636.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-chlorophenyl)propanal
IUPAC Traditional name
3-(4-chlorophenyl)propanal
Synonyms
3-(4-CHLORO-PHENYL)-PROPIONALDEHYDE
CAS Number
75677-02-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O25719 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O25719 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.393806  H Acceptors
H Donor LogD (pH = 5.5) 2.500991 
LogD (pH = 7.4) 2.500991  Log P 2.500991 
Molar Refractivity 45.846 cm3 Polarizability 17.783981 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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