1-chloroanthracene

• ChemBase ID: 150389
• Molecular Formular: C14H9Cl
• Molecular Mass: 212.67426
• Monoisotopic Mass: 212.03927797
• SMILES: c1ccc2cc3c(cccc3Cl)cc2c1
• Canonical SMILES: Clc1cccc2c1cc1ccccc1c2
• InChI: InChI=1S/C14H9Cl/c15-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14/h1-9H
• InChIKey: SRIHSAFSOOUEGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloroanthracene
• IUPAC Traditional name: chloroanthracene
• Synonyms: 1-Chloroanthracene; 1-氯蒽

Database IDs

• CAS Number: 4985-70-0
• EC Number: 225-641-5
• MDL Number: MFCD00003578
• PubChem SID: 162244550; 24851284
• PubChem CID: 39740

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.556244
• LogD (pH = 7.4): 4.556244
• Log P: 4.556244
• Molar Refractivity: 63.7632 cm^3
• Polarizability: 27.41646 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-80 °C(lit.)
• Density: 1.171 g/mL at 25 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C14H9Cl

DETAILS

Sigma Aldrich - 187712

Packaging
1 g in glass bottle