benzene-1,4-dicarbaldehyde

• ChemBase ID: 78362
• Molecular Formular: C8H6O2
• Molecular Mass: 134.13204
• Monoisotopic Mass: 134.03677943
• 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 623-27-8
• EC Number: 210-784-8
• MDL Number: MFCD00006949
• Beilstein Number: 385863
• PubChem SID: 162043131; 24900022; 24888646
• PubChem CID: 12173

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3982505
• LogD (pH = 7.4): 1.3982505
• Log P: 1.3982505
• Molar Refractivity: 39.226 cm^3
• Polarizability: 14.114897 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116 °C; 114-116 °C(lit.); 114-117°C; 115°C; 115-116°C
• Boiling Point: 244-247°C; 245°C; 245°C; 245-248 °C(lit.)
• Flash Point: 168.8 °F; 76 °C; 76°C(168°F)
• Density: 1.060

Safety Information

• Storage Warning: Air Sensitive; Irritant
• RTECS: WZ0430000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 98%; 98+%; 99%
• Grade: purum; ReagentPlus®
• Impurities: ≤1% water
• Linear Formula: C6H4(CHO)2

DETAILS

MP Biomedicals - 05201414

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T2207

Packaging
5, 100, 500 g in glass bottle
Legal Information
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