tert-butyl 4-bromonaphthalene-1-carboxylate

• ChemBase ID: 92144
• Molecular Formular: C15H15BrO2
• Molecular Mass: 307.1824
• Monoisotopic Mass: 306.02554172
• SMILES: Brc1ccc(c2ccccc12)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(c1ccc(c2c1cccc2)Br)OC(C)(C)C
• InChI: InChI=1S/C15H15BrO2/c1-15(2,3)18-14(17)12-8-9-13(16)11-7-5-4-6-10(11)12/h4-9H,1-3H3
• InChIKey: JCSZXGTXRLOCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-bromonaphthalene-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-bromonaphthalene-1-carboxylate
• Synonyms: tert-Butyl 4-bromonaphthalene-1-carboxylate; 1-Bromo-4-(tert-butoxycarbonyl)naphthalene; tert-Butyl 4-bromo-1-naphthoate 96%

Database IDs

• CAS Number: 929000-22-6
• MDL Number: MFCD09258636
• PubChem SID: 162078842
• PubChem CID: 26967602

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.788912
• LogD (pH = 7.4): 4.788912
• Log P: 4.788912
• Molar Refractivity: 75.9619 cm^3
• Polarizability: 30.451073 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-28°C

Safety Information

• Storage Warning: Harmful/Irritant