1-bromo-4-methylnaphthalene

• ChemBase ID: 151377
• Molecular Formular: C11H9Br
• Molecular Mass: 221.09316
• Monoisotopic Mass: 219.98876229
• SMILES: Cc1ccc(c2c1cccc2)Br
• Canonical SMILES: Brc1ccc(c2c1cccc2)C
• InChI: InChI=1S/C11H9Br/c1-8-6-7-11(12)10-5-3-2-4-9(8)10/h2-7H,1H3
• InChIKey: IDRVLLRKAAHOBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-methylnaphthalene
• IUPAC Traditional name: 1-bromo-4-methylnaphthalene
• Synonyms: 1-Bromo-4-methylnaphthalene; 1-Methyl-4-bromonaphthalene; 1-溴-4-甲基萘

Database IDs

• CAS Number: 6627-78-7
• EC Number: 229-599-9
• MDL Number: MFCD00003872
• PubChem SID: 162245531; 24891980
• PubChem CID: 81112

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2448964
• LogD (pH = 7.4): 4.2448964
• Log P: 4.2448964
• Molar Refractivity: 55.1722 cm^3
• Polarizability: 22.240723 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162-164 °C/12 mmHg(lit.); 162-164°C /12mm
• Flash Point: >113 °C; >113°C(235°F); >235.4 °F
• Density: 1.419; 1.419 g/mL at 25 °C(lit.)
• Refractive Index: 1.6510; n20/D 1.651(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%
• Linear Formula: CH3C10H6Br

DETAILS

Sigma Aldrich - B72604

Packaging
5, 25 g in glass bottle