5-bromo-1,2-dihydroacenaphthylene

• ChemBase ID: 91808
• Molecular Formular: C12H9Br
• Molecular Mass: 233.10386
• Monoisotopic Mass: 231.98876229
• SMILES: Brc1ccc2c3c1cccc3CC2
• Canonical SMILES: Brc1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C12H9Br/c13-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2
• InChIKey: QALKJGMGKYKMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,2-dihydroacenaphthylene
• IUPAC Traditional name: 5-bromo-1,2-dihydroacenaphthylene
• Synonyms: 5-Bromoacenaphthene; 5-Bromo-1,2-dihydroacenaphthylene; 5-Bromoacenaphthene; 5-溴苊

Database IDs

• CAS Number: 2051-98-1
• EC Number: 218-138-7
• MDL Number: MFCD00003809
• PubChem SID: 162078506
• PubChem CID: 74923

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.294592
• LogD (pH = 7.4): 4.294592
• Log P: 4.294592
• Molar Refractivity: 58.4112 cm^3
• Polarizability: 23.276339 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56 °C(lit.); 54-56°C
• Boiling Point: 335 °C(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

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

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C12H9Br