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623-27-8 molecular structure
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benzene-1,4-dicarbaldehyde

ChemBase ID: 78362
Molecular Formular: C8H6O2
Molecular Mass: 134.13204
Monoisotopic Mass: 134.03677943
SMILES and InChIs

SMILES:
O=Cc1ccc(cc1)C=O
Canonical SMILES:
O=Cc1ccc(cc1)C=O
InChI:
InChI=1S/C8H6O2/c9-5-7-1-2-8(6-10)4-3-7/h1-6H
InChIKey:
KUCOHFSKRZZVRO-UHFFFAOYSA-N

Cite this record

CBID:78362 http://www.chembase.cn/molecule-78362.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzene-1,4-dicarbaldehyde
IUPAC Traditional name
1,4-benzenedicarboxaldehyde
Synonyms
p-PHTHALALDEHYDE
Benzene-1,4-dicarboxaldehyde
Terephthaldicarboxaldehyde
Terephthalaldehyde
Terephthalaldehyde 99%
1,4-Benzenedicarboxaldehyde
1,4-Benzenedialdehyde
1,4-Benzenedicarbaldehyde
1,4-Diformylbenzene
1,4-Terephthaldicarbaldehyde
4-Formylbenzaldehyde
NSC 13395
Terephthalic Aldehyde
p-Benzenedialdehyde
p-Benzenedicarboxaldehyde
p-Diformylbenzene
p-Formylbenzaldehyde
p-Phthaldialdehyde
Terephthalaldehyde
1,4-苯二甲醛
对酞醛
对苯二甲醛
CAS Number
623-27-8
EC Number
210-784-8
MDL Number
MFCD00006949
Beilstein Number
385863
PubChem SID
162043131
24888646
24900022
PubChem CID
12173

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3982505  LogD (pH = 7.4) 1.3982505 
Log P 1.3982505  Molar Refractivity 39.226 cm3
Polarizability 14.114897 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
114-116 °C expand Show data source
114-116 °C(lit.) expand Show data source
114-117°C expand Show data source
115°C expand Show data source
115-116°C expand Show data source
Boiling Point
244-247°C expand Show data source
245°C expand Show data source
245°C expand Show data source
245-248 °C(lit.) expand Show data source
Flash Point
168.8 °F expand Show data source
76 °C expand Show data source
76°C(168°F) expand Show data source
Density
1.060 expand Show data source
Storage Warning
Air Sensitive expand Show data source
Irritant expand Show data source
RTECS
WZ0430000 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
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
ReagentPlus® expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Impurities
≤1% water expand Show data source
Linear Formula
C6H4(CHO)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05201414 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - T2207 external link
Packaging
5, 100, 500 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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