2-chloro-9,10-bis(4-methoxyphenyl)anthracene

• ChemBase ID: 137615
• Molecular Formular: C28H21ClO2
• Molecular Mass: 424.91814
• Monoisotopic Mass: 424.12300759
• SMILES: COc1ccc(cc1)c1c2ccccc2c(c2c1ccc(c2)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c2ccccc2c(c2c1cc(Cl)cc2)c1ccc(cc1)OC
• InChI: InChI=1S/C28H21ClO2/c1-30-21-12-7-18(8-13-21)27-23-5-3-4-6-24(23)28(19-9-14-22(31-2)15-10-19)26-17-20(29)11-16-25(26)27/h3-17H,1-2H3
• InChIKey: ONASMBRWDSADQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-9,10-bis(4-methoxyphenyl)anthracene
• IUPAC Traditional name: 2-chloro-9,10-bis(4-methoxyphenyl)anthracene
• Synonyms: 9,10-Bis(4-methoxyphenyl)-2-chloroanthracene; 9,10-bis(4-methoxyphenyl)-2-chloroanthracene; 9,10-双(4-甲氧基苯基)-2-氯蒽

Database IDs

• CAS Number: 110904-87-5
• MDL Number: MFCD00009935
• PubChem SID: 162231877
• PubChem CID: 634627

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.535352
• LogD (pH = 7.4): 7.535352
• Log P: 7.535352
• Molar Refractivity: 126.962 cm^3
• Polarizability: 54.48093 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 240-242 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C28H21ClO2