2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile

• ChemBase ID: 91884
• Molecular Formular: C13H10BrNO
• Molecular Mass: 276.1286
• Monoisotopic Mass: 274.99457595
• SMILES: Brc1cc2c(cc1)c(c(cc2)OC)CC#N
• Canonical SMILES: N#CCc1c(OC)ccc2c1ccc(c2)Br
• InChI: InChI=1S/C13H10BrNO/c1-16-13-5-2-9-8-10(14)3-4-11(9)12(13)6-7-15/h2-5,8H,6H2,1H3
• InChIKey: GZBQPAVETVFEEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile
• IUPAC Traditional name: 2-(6-bromo-2-methoxynaphthalen-1-yl)acetonitrile
• Synonyms: 6-Bromo-1-(cyanomethyl)-2-methoxynaphthalene; (6-Bromo-2-methoxynaphth-1-yl)acetonitrile 97%; (6-Bromo-2-methoxy-1-naphthyl)acetonitrile; 2-(6-bromo-2-methoxy-1-naphthyl)acetonitrile; (6-溴-2-甲氧基-1-萘基)乙腈

Database IDs

• CAS Number: 92643-17-9
• MDL Number: MFCD02180673
• PubChem SID: 162078582
• PubChem CID: 712452

CALCULATED PROPERTIES

• Acid pKa: 13.25347
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.269501
• LogD (pH = 7.4): 3.2695005
• Log P: 3.269501
• Molar Refractivity: 66.8811 cm^3
• Polarizability: 26.545301 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-149°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%