2-(pyren-1-yl)ethyl chloroformate

• ChemBase ID: 156811
• Molecular Formular: C19H13ClO2
• Molecular Mass: 308.75832
• Monoisotopic Mass: 308.06040734
• SMILES: c1cc2ccc3ccc(c4c3c2c(c1)cc4)CCOC(=O)Cl
• Canonical SMILES: ClC(=O)OCCc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C19H13ClO2/c20-19(21)22-11-10-12-4-5-15-7-6-13-2-1-3-14-8-9-16(12)18(15)17(13)14/h1-9H,10-11H2
• InChIKey: VEQBZYDZNNCKFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyren-1-yl)ethyl chloroformate
• IUPAC Traditional name: 2-(pyren-1-yl)ethyl chloroformate
• Synonyms: 2-(1-Pyrenyl)ethyl chloroformate

Database IDs

• CAS Number: 147357-96-8
• MDL Number: MFCD06201005
• PubChem SID: 162250948; 24853910
• PubChem CID: 16211634

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.253091
• LogD (pH = 7.4): 5.253091
• Log P: 5.253091
• Molar Refractivity: 88.158 cm^3
• Polarizability: 37.69391 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 68-72 °C
• Fluorescence: λex 326 nm; λem 376 nm in acetonitrile; λex 326 nm; λem 396 nm in acetonitrile

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (HPLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C19H13ClO2