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3218-36-8 molecular structure
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4-phenylbenzaldehyde

ChemBase ID: 92975
Molecular Formular: C13H10O
Molecular Mass: 182.2179
Monoisotopic Mass: 182.07316494
SMILES and InChIs

SMILES:
O=Cc1ccc(cc1)c1ccccc1
Canonical SMILES:
O=Cc1ccc(cc1)c1ccccc1
InChI:
InChI=1S/C13H10O/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-10H
InChIKey:
ISDBWOPVZKNQDW-UHFFFAOYSA-N

Cite this record

CBID:92975 http://www.chembase.cn/molecule-92975.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-phenylbenzaldehyde
IUPAC Traditional name
4-phenylbenzaldehyde
Synonyms
4-Phenylbenzaldehyde
Biphenyl-4-carboxaldehyde
Biphenyl-4-aldehyde
DIPHENYL-4-CARBOXALDEHYDE
p-PHENYLBENZALDEHYDE
p-PHENYLBENZALDEHYDE
DIPHENYL-4-CARBOXALDEHYDE
4-Biphenylcarboxaldehyde
4-Phenylbenzaldehyde 98%
联苯-4-甲醛
4-苯基苯甲醛
对苯基苯甲醛
CAS Number
3218-36-8
EC Number
221-742-3
MDL Number
MFCD00006947
Beilstein Number
606693
PubChem SID
24891721
162079673
24848634
PubChem CID
76689

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3329735  LogD (pH = 7.4) 3.3329735 
Log P 3.3329735  Molar Refractivity 57.7782 cm3
Polarizability 23.300684 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
57-59 °C(lit.) expand Show data source
57-59°C expand Show data source
57-61°C expand Show data source
58-60 °C expand Show data source
Boiling Point
184 °C/11 mmHg(lit.) expand Show data source
184°C/11mm expand Show data source
184°C/11mm expand Show data source
Flash Point
172°C(341°F) expand Show data source
Density
1.107 expand Show data source
Storage Warning
Air Sensitive expand Show data source
Irritant/Air Sensitive/Store under Argon expand Show data source
RTECS
DV1767000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (GC) expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
C6H5C6H4CHO expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02156160 external link
(Biphenyl-4-aldehyde)
Crystalline
MP Biomedicals - 05216591 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - B34680 external link
Packaging
5, 25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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