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67468-65-9 molecular structure
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4-benzylbenzaldehyde

ChemBase ID: 297320
Molecular Formular: C14H12O
Molecular Mass: 196.24448
Monoisotopic Mass: 196.088815
SMILES and InChIs

SMILES:
C(c1ccccc1)c1ccc(C=O)cc1
Canonical SMILES:
O=Cc1ccc(cc1)Cc1ccccc1
InChI:
InChI=1S/C14H12O/c15-11-14-8-6-13(7-9-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKey:
DHARILAASAAGJJ-UHFFFAOYSA-N

Cite this record

CBID:297320 http://www.chembase.cn/molecule-297320.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-benzylbenzaldehyde
IUPAC Traditional name
4-benzylbenzaldehyde
Synonyms
4-Benzylbenzaldehyde
CAS Number
67468-65-9
MDL Number
MFCD01666418
PubChem SID
180682851
PubChem CID
49886

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 49886 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.777542  LogD (pH = 7.4) 3.777542 
Log P 3.777542  Molar Refractivity 62.3792 cm3
Polarizability 23.627148 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Air Sensitive expand Show data source
RTECS
CU4770000 expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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