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

• ChemBase ID: 125261
• Molecular Formular: C30H17Cl
• Molecular Mass: 412.90898
• Monoisotopic Mass: 412.10187822
• SMILES: Clc1ccc2c(C#Cc3ccccc3)c3ccccc3c(C#Cc3ccccc3)c2c1
• Canonical SMILES: Clc1ccc2c(c1)c(C#Cc1ccccc1)c1c(c2C#Cc2ccccc2)cccc1
• InChI: InChI=1S/C30H17Cl/c31-24-17-20-29-27(18-15-22-9-3-1-4-10-22)25-13-7-8-14-26(25)28(30(29)21-24)19-16-23-11-5-2-6-12-23/h1-14,17,20-21H
• InChIKey: YDYTTZZBQVZTPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-9,10-bis(2-phenylethynyl)anthracene
• IUPAC Traditional name: 2-chloro-9,10-bis(2-phenylethynyl)anthracene
• Synonyms: 2-Chloro-9,10-bis(phenylethynyl)anthracene; 2-Chloro-BPEA; 2-Chloro-9,10-bis(phenylethynyl)anthracene; 2-Chloro-9,10-bis(phenylethynyl)anthracene; 2-氯-9,10-双(苯乙炔基)蒽

Database IDs

• CAS Number: 41105-36-6
• MDL Number: MFCD00012049
• PubChem SID: 24855910; 162219611
• PubChem CID: 323135
• Chemspider ID: 286153
• Wikipedia Title: 2-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: 51.81918 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 224 - 226 °C; 224-226 °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; S26
• 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%
• Empirical Formula (Hill Notation): C30H17Cl

DETAILS

Sigma Aldrich - 264164

Application
Reagent for chemiluminescence research.1