1-chloro-9,10-bis(2-phenylethynyl)anthracene

• ChemBase ID: 125154
• Molecular Formular: C30H17Cl
• Molecular Mass: 412.90898
• Monoisotopic Mass: 412.10187822
• SMILES: Clc1cccc2c(C#Cc3ccccc3)c3ccccc3c(C#Cc3ccccc3)c12
• Canonical SMILES: Clc1cccc2c1c(C#Cc1ccccc1)c1c(c2C#Cc2ccccc2)cccc1
• InChI: InChI=1S/C30H17Cl/c31-29-17-9-16-27-26(20-18-22-10-3-1-4-11-22)24-14-7-8-15-25(24)28(30(27)29)21-19-23-12-5-2-6-13-23/h1-17H
• InChIKey: IMMCAKJISYGPDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-9,10-bis(2-phenylethynyl)anthracene
• IUPAC Traditional name: 1-chloro-9,10-bis(2-phenylethynyl)anthracene
• Synonyms: 9,10-Bis-(phenylethynyl)-1-chloroanthracene; 1-Chloro-BPEe; 1-Cl-BPEe; CBPEA; 1-Chloro-9,10-bis(phenylethynyl)anthracene; 1-Chloro-BPEA; 1-Chloro-9,10-bis(phenylethynyl)anthracene

Database IDs

• CAS Number: 41105-35-5
• EC Number: 255-220-1
• MDL Number: MFCD00012047
• PubChem SID: 162219504; 24855909
• PubChem CID: 170465
• Chemspider ID: 149036
• Wikipedia Title: 1-Chloro-9,10-bis(phenylethynyl)anthracene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.798383
• LogD (pH = 7.4): 8.798383
• Log P: 8.798383
• Molar Refractivity: 119.4364 cm^3
• Polarizability: 51.83157 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Solid
• Melting Point: 199 - 204 °C; 203-205 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R36/37/38
• Safety Statements: 26-36; S26 S36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Main Hazard: Irritant (Xi)
• 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: 98%; 99%
• Empirical Formula (Hill Notation): C30H17Cl

DETAILS

Sigma Aldrich - 264156

Packaging
100 mg in glass bottle