1-bromopyrene

• ChemBase ID: 148246
• Molecular Formular: C16H9Br
• Molecular Mass: 281.14666
• Monoisotopic Mass: 279.98876229
• SMILES: c1cc2ccc3ccc(c4c3c2c(c1)cc4)Br
• Canonical SMILES: Brc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C16H9Br/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
• InChIKey: HYGLETVERPVXOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromopyrene
• IUPAC Traditional name: 1-bromopyrene
• Synonyms: 1-Bromopyrene; 1-溴芘

Database IDs

• CAS Number: 1714-29-0
• MDL Number: MFCD00015767
• PubChem SID: 24864389; 162242422
• PubChem CID: 159627

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.05268
• LogD (pH = 7.4): 5.05268
• Log P: 5.05268
• Molar Refractivity: 74.3454 cm^3
• Polarizability: 32.121437 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 102-105 °C(lit.); 94-95°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%
• Empirical Formula (Hill Notation): C16H9Br

DETAILS

Sigma Aldrich - 391573

Packaging
1 g in glass bottle