anthracene-9-carbaldehyde

• ChemBase ID: 75238
• Molecular Formular: C15H10O
• Molecular Mass: 206.2393
• Monoisotopic Mass: 206.07316494
• SMILES: O=Cc1c2c(cc3ccccc13)cccc2
• Canonical SMILES: O=Cc1c2ccccc2cc2c1cccc2
• InChI: InChI=1S/C15H10O/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-10H
• InChIKey: YMNKUHIVVMFOFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: anthracene-9-carbaldehyde
• IUPAC Traditional name: 9-anthracenecarboxaldehyde
• Synonyms: 9-Anthraldehyde; 9-Anthraldehyde; 9-Anthracenecarboxaldehyde; 9-Anthracenecarboxaldehyde; 9-Anthraldehyde; 9-anthracenecarboxaldehyde; 9-anthracenecarboxaldehyde; 9-蒽醛; 9-蒽甲醛; 9-蒽醛

Database IDs

• CAS Number: 642-31-9
• EC Number: 211-383-0
• MDL Number: MFCD00001254
• Beilstein Number: 639167
• PubChem SID: 24846719; 24856824; 162040156
• PubChem CID: 69504

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6647017
• LogD (pH = 7.4): 3.6647017
• Log P: 3.6647017
• Molar Refractivity: 65.5424 cm^3
• Polarizability: 27.499136 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106°C; 103-105 °C; 103-105 °C(lit.)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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: ≥97.0% (HPLC); 97%; 98%
• Grade: for fluorescence; purum
• Impurities: ≤1% anthracene
• Empirical Formula (Hill Notation): C15H10O

DETAILS

MP Biomedicals - 05212661

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 278688

Packaging
5, 25, 100 g in glass bottle

REFERENCES

• 1-Formyltriptycene, prepared by Diels-Alder reaction of 9-anthraldehyde with benzyne, is the key intermediate for a series of triptycene derivatives which undergo a variety of skeletal transformations on flash vacuum pyrolysis or photolysis: J. Chem. Soc., Perkin 1, 563 (1996).