1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene

• ChemBase ID: 138721
• Molecular Formular: C30H16Cl2
• Molecular Mass: 447.35404
• Monoisotopic Mass: 446.06290587
• SMILES: c1ccc(cc1)C#Cc1c2cccc(c2c(c2c1cccc2Cl)C#Cc1ccccc1)Cl
• Canonical SMILES: Clc1cccc2c1c(C#Cc1ccccc1)c1c(c2C#Cc2ccccc2)cccc1Cl
• InChI: InChI=1S/C30H16Cl2/c31-27-15-7-13-24-23(19-17-21-9-3-1-4-10-21)25-14-8-16-28(32)30(25)26(29(24)27)20-18-22-11-5-2-6-12-22/h1-16H
• InChIKey: YONGNHJIWAYNLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene
• IUPAC Traditional name: 1,8-dichloro-9,10-bis(2-phenylethynyl)anthracene
• Synonyms: 1,8-Dichloro-BPEA; 1,8-Dichloro-9,10-bis(phenylethynyl)anthracene; 1,8-dichloro-9,10-bis(phenylethynyl) anthracene; 1,8-二氯-9,10-双(苯乙炔基)蒽; 1,8-二氯-9,10-二苯乙炔基蒽

Database IDs

• CAS Number: 51749-83-8
• MDL Number: MFCD00012048
• PubChem SID: 24855911; 162232972
• PubChem CID: 635032

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.402428
• LogD (pH = 7.4): 9.402428
• Log P: 9.402428
• Molar Refractivity: 124.2412 cm^3
• Polarizability: 53.5866 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 168-170 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C30H16Cl2