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626-19-7 molecular structure
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benzene-1,3-dicarbaldehyde

ChemBase ID: 71013
Molecular Formular: C8H6O2
Molecular Mass: 134.13204
Monoisotopic Mass: 134.03677943
SMILES and InChIs

SMILES:
C(=O)c1cc(C=O)ccc1
Canonical SMILES:
O=Cc1cccc(c1)C=O
InChI:
InChI=1S/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-6H
InChIKey:
IZALUMVGBVKPJD-UHFFFAOYSA-N

Cite this record

CBID:71013 http://www.chembase.cn/molecule-71013.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzene-1,3-dicarbaldehyde
IUPAC Traditional name
1,3-diformylbenzene
Synonyms
Isophthalaldehyde
Benzene-1,3-dicarboxaldehyde
Isophthalaldehyde
Isophthaldialdehyde
Isophthalaldehyde
Isophthalic dicarboxaldehyde
1,3-苯二甲醛
间苯二甲醛
CAS Number
626-19-7
EC Number
210-935-8
MDL Number
MFCD00003372
Beilstein Number
1561038
PubChem SID
24847208
24881363
162036719
PubChem CID
34777

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 14.114506 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
87-88 °C(lit.) expand Show data source
87-89 °C expand Show data source
87-91°C expand Show data source
88 - 90°C expand Show data source
88-90°C expand Show data source
Boiling Point
136°C/17mm expand Show data source
Hydrophobicity(logP)
1.358 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
NT1981000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (T) expand Show data source
95% expand Show data source
95+% expand Show data source
95-97% expand Show data source
97% expand Show data source
98% 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
C6H4-1,3-(CHO)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02190219 external link
Purity: 95-97%
MP Biomedicals - 05212702 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 115282 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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