5-bromo-2-butoxybenzonitrile

• ChemBase ID: 37194
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: c1cc(c(cc1Br)C#N)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1C#N)Br
• InChI: InChI=1S/C11H12BrNO/c1-2-3-6-14-11-5-4-10(12)7-9(11)8-13/h4-5,7H,2-3,6H2,1H3
• InChIKey: YDQWWLJODKVJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-butoxybenzonitrile
• IUPAC Traditional name: 5-bromo-2-butoxybenzonitrile
• Synonyms: 5-Bromo-2-n-butoxybenzonitrile; 5-Bromo-2-butoxybenzonitrile; 5-溴-2-正丁氧基苯甲腈

Database IDs

• CAS Number: 515845-97-3
• MDL Number: MFCD02257407
• PubChem SID: 161000501
• PubChem CID: 5090703

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7643223
• LogD (pH = 7.4): 3.7643223
• Log P: 3.7643223
• Molar Refractivity: 59.7392 cm^3
• Polarizability: 22.968525 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• 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: false; 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